N-[1-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-2-oxopyrimidin-4-yl]-2-phenylacetamide;aminothiourea;5-bromopentanenitrile;N-[1-(4-cyanobutyl)-2-oxopyrimidin-4-yl]-2-phenylacetamide;N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide;N-(2-oxo-1H-pyrimidin-6-yl)-2-phenylacetamide;2-pyridin-3-ylacetic acid

C85H94BrN25O11S3 — CID 161329168

IUPACN-[1-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-2-oxopyrimidin-4-yl]-2-phenylacetamide;aminothiourea;5-bromopentanenitrile;N-[1-(4-cyanobutyl)-2-oxopyrimidin-4-yl]-2-phenylacetamide;N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide;N-(2-oxo-1H-pyrimidin-6-yl)-2-phenylacetamide;2-pyridin-3-ylacetic acid
SMILESN#CCCCCBr.N#CCCCCn1ccc(NC(=O)Cc2ccccc2)nc1=O.NNC(N)=S.Nc1nnc(CCCCn2ccc(NC(=O)Cc3ccccc3)nc2=O)s1.O=C(Cc1ccccc1)Nc1ccn(CCCCc2nnc(NC(=O)Cc3cccnc3)s2)c(=O)n1.O=C(Cc1ccccc1)Nc1ccnc(=O)[nH]1.O=C(O)Cc1cccnc1
InChIInChI=1S/C25H25N7O3S.C18H20N6O2S.C17H18N4O2.C12H11N3O2.C7H7NO2.C5H8BrN.CH5N3S/c33-21(15-18-7-2-1-3-8-18)27-20-11-14-32(25(35)28-20)13-5-4-10-23-30-31-24(36-23)29-22(34)16-19-9-6-12-26-17-19;19-17-23-22-16(27-17)8-4-5-10-24-11-9-14(21-18(24)26)20-15(25)12-13-6-2-1-3-7-13;18-10-5-2-6-11-21-12-9-15(20-17(21)23)19-16(22)13-14-7-3-1-4-8-14;16-11(8-9-4-2-1-3-5-9)14-10-6-7-13-12(17)15-10;9-7(10)4-6-2-1-3-8-5-6;6-4-2-1-3-5-7;2-1(5)4-3/h1-3,6-9,11-12,14,17H,4-5,10,13,15-16H2,(H,29,31,34)(H,27,28,33,35);1-3,6-7,9,11H,4-5,8,10,12H2,(H2,19,23)(H,20,21,25,26);1,3-4,7-9,12H,2,5-6,11,13H2,(H,19,20,22,23);1-7H,8H2,(H2,13,14,15,16,17);1-3,5H,4H2,(H,9,10);1-4H2;3H2,(H3,2,4,5)
InChIKeyVLEKVQZIPOXIDR-UHFFFAOYSA-N
MW1817.96 g/mol
LogP9.30
Rot. Bonds34

About N-[1-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-2-oxopyrimidin-4-yl]-2-phenylacetamide;aminothiourea;5-bromopentanenitrile;N-[1-(4-cyanobutyl)-2-oxopyrimidin-4-yl]-2-phenylacetamide;N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide;N-(2-oxo-1H-pyrimidin-6-yl)-2-phenylacetamide;2-pyridin-3-ylacetic acid

N-[1-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-2-oxopyrimidin-4-yl]-2-phenylacetamide;aminothiourea;5-bromopentanenitrile;N-[1-(4-cyanobutyl)-2-oxopyrimidin-4-yl]-2-phenylacetamide;N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide;N-(2-oxo-1H-pyrimidin-6-yl)-2-phenylacetamide;2-pyridin-3-ylacetic acid (PubChem CID 161329168) has the molecular formula C85H94BrN25O11S3 and a molecular weight of 1817.96 g/mol. Its IUPAC name is N-[1-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-2-oxopyrimidin-4-yl]-2-phenylacetamide;aminothiourea;5-bromopentanenitrile;N-[1-(4-cyanobutyl)-2-oxopyrimidin-4-yl]-2-phenylacetamide;N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide;N-(2-oxo-1H-pyrimidin-6-yl)-2-phenylacetamide;2-pyridin-3-ylacetic acid.

Molecular Properties

Compound NameN-[1-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-2-oxopyrimidin-4-yl]-2-phenylacetamide;aminothiourea;5-bromopentanenitrile;N-[1-(4-cyanobutyl)-2-oxopyrimidin-4-yl]-2-phenylacetamide;N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide;N-(2-oxo-1H-pyrimidin-6-yl)-2-phenylacetamide;2-pyridin-3-ylacetic acid
PubChem CID161329168
Molecular FormulaC85H94BrN25O11S3
Molecular Weight1817.96 g/mol
Exact Mass1815.59
IUPAC NameN-[1-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-2-oxopyrimidin-4-yl]-2-phenylacetamide;aminothiourea;5-bromopentanenitrile;N-[1-(4-cyanobutyl)-2-oxopyrimidin-4-yl]-2-phenylacetamide;N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide;N-(2-oxo-1H-pyrimidin-6-yl)-2-phenylacetamide;2-pyridin-3-ylacetic acid
SMILESN#CCCCCBr.N#CCCCCn1ccc(NC(=O)Cc2ccccc2)nc1=O.NNC(N)=S.Nc1nnc(CCCCn2ccc(NC(=O)Cc3ccccc3)nc2=O)s1.O=C(Cc1ccccc1)Nc1ccn(CCCCc2nnc(NC(=O)Cc3cccnc3)s2)c(=O)n1.O=C(Cc1ccccc1)Nc1ccnc(=O)[nH]1.O=C(O)Cc1cccnc1
InChIInChI=1S/C25H25N7O3S.C18H20N6O2S.C17H18N4O2.C12H11N3O2.C7H7NO2.C5H8BrN.CH5N3S/c33-21(15-18-7-2-1-3-8-18)27-20-11-14-32(25(35)28-20)13-5-4-10-23-30-31-24(36-23)29-22(34)16-19-9-6-12-26-17-19;19-17-23-22-16(27-17)8-4-5-10-24-11-9-14(21-18(24)26)20-15(25)12-13-6-2-1-3-7-13;18-10-5-2-6-11-21-12-9-15(20-17(21)23)19-16(22)13-14-7-3-1-4-8-14;16-11(8-9-4-2-1-3-5-9)14-10-6-7-13-12(17)15-10;9-7(10)4-6-2-1-3-8-5-6;6-4-2-1-3-5-7;2-1(5)4-3/h1-3,6-9,11-12,14,17H,4-5,10,13,15-16H2,(H,29,31,34)(H,27,28,33,35);1-3,6-7,9,11H,4-5,8,10,12H2,(H2,19,23)(H,20,21,25,26);1,3-4,7-9,12H,2,5-6,11,13H2,(H,19,20,22,23);1-7H,8H2,(H2,13,14,15,16,17);1-3,5H,4H2,(H,9,10);1-4H2;3H2,(H3,2,4,5)
InChIKeyVLEKVQZIPOXIDR-UHFFFAOYSA-N
XLogP9.30
TPSA548.23 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds34
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001817.96
LogP ≤ 59.30
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[1-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-2-oxopyrimidin-4-yl]-2-phenylacetamide;aminothiourea;5-bromopentanenitrile;N-[1-(4-cyanobutyl)-2-oxopyrimidin-4-yl]-2-phenylacetamide;N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide;N-(2-oxo-1H-pyrimidin-6-yl)-2-phenylacetamide;2-pyridin-3-ylacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-2-oxopyrimidin-4-yl]-2-phenylacetamide;aminothiourea;5-bromopentanenitrile;N-[1-(4-cyanobutyl)-2-oxopyrimidin-4-yl]-2-phenylacetamide;N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide;N-(2-oxo-1H-pyrimidin-6-yl)-2-phenylacetamide;2-pyridin-3-ylacetic acid?
The IUPAC name of N-[1-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-2-oxopyrimidin-4-yl]-2-phenylacetamide;aminothiourea;5-bromopentanenitrile;N-[1-(4-cyanobutyl)-2-oxopyrimidin-4-yl]-2-phenylacetamide;N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide;N-(2-oxo-1H-pyrimidin-6-yl)-2-phenylacetamide;2-pyridin-3-ylacetic acid (CID 161329168) is N-[1-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-2-oxopyrimidin-4-yl]-2-phenylacetamide;aminothiourea;5-bromopentanenitrile;N-[1-(4-cyanobutyl)-2-oxopyrimidin-4-yl]-2-phenylacetamide;N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide;N-(2-oxo-1H-pyrimidin-6-yl)-2-phenylacetamide;2-pyridin-3-ylacetic acid.
What is the SMILES notation for N-[1-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-2-oxopyrimidin-4-yl]-2-phenylacetamide;aminothiourea;5-bromopentanenitrile;N-[1-(4-cyanobutyl)-2-oxopyrimidin-4-yl]-2-phenylacetamide;N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide;N-(2-oxo-1H-pyrimidin-6-yl)-2-phenylacetamide;2-pyridin-3-ylacetic acid?
The canonical SMILES for N-[1-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-2-oxopyrimidin-4-yl]-2-phenylacetamide;aminothiourea;5-bromopentanenitrile;N-[1-(4-cyanobutyl)-2-oxopyrimidin-4-yl]-2-phenylacetamide;N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide;N-(2-oxo-1H-pyrimidin-6-yl)-2-phenylacetamide;2-pyridin-3-ylacetic acid is N#CCCCCBr.N#CCCCCn1ccc(NC(=O)Cc2ccccc2)nc1=O.NNC(N)=S.Nc1nnc(CCCCn2ccc(NC(=O)Cc3ccccc3)nc2=O)s1.O=C(Cc1ccccc1)Nc1ccn(CCCCc2nnc(NC(=O)Cc3cccnc3)s2)c(=O)n1.O=C(Cc1ccccc1)Nc1ccnc(=O)[nH]1.O=C(O)Cc1cccnc1.
What is the InChIKey of N-[1-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-2-oxopyrimidin-4-yl]-2-phenylacetamide;aminothiourea;5-bromopentanenitrile;N-[1-(4-cyanobutyl)-2-oxopyrimidin-4-yl]-2-phenylacetamide;N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide;N-(2-oxo-1H-pyrimidin-6-yl)-2-phenylacetamide;2-pyridin-3-ylacetic acid?
The InChIKey is VLEKVQZIPOXIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3S.C18H20N6O2S.C17H18N4O2.C12H11N3O2.C7H7NO2.C5H8BrN.CH5N3S/c33-21(15-18-7-2-1-3-8-18)27-20-11-14-32(25(35)28-20)13-5-4-10-23-30-31-24(36-23)29-22(34)16-19-9-6-12-26-17-19;19-17-23-22-16(27-17)8-4-5-10-24-11-9-14(21-18(24)26)20-15(25)12-13-6-2-1-3-7-13;18-10-5-2-6-11-21-12-9-15(20-17(21)23)19-16(22)13-14-7-3-1-4-8-14;16-11(8-9-4-2-1-3-5-9)14-10-6-7-13-12(17)15-10;9-7(10)4-6-2-1-3-8-5-6;6-4-2-1-3-5-7;2-1(5)4-3/h1-3,6-9,11-12,14,17H,4-5,10,13,15-16H2,(H,29,31,34)(H,27,28,33,35);1-3,6-7,9,11H,4-5,8,10,12H2,(H2,19,23)(H,20,21,25,26);1,3-4,7-9,12H,2,5-6,11,13H2,(H,19,20,22,23);1-7H,8H2,(H2,13,14,15,16,17);1-3,5H,4H2,(H,9,10);1-4H2;3H2,(H3,2,4,5).
What are the key properties of N-[1-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-2-oxopyrimidin-4-yl]-2-phenylacetamide;aminothiourea;5-bromopentanenitrile;N-[1-(4-cyanobutyl)-2-oxopyrimidin-4-yl]-2-phenylacetamide;N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide;N-(2-oxo-1H-pyrimidin-6-yl)-2-phenylacetamide;2-pyridin-3-ylacetic acid?
N-[1-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-2-oxopyrimidin-4-yl]-2-phenylacetamide;aminothiourea;5-bromopentanenitrile;N-[1-(4-cyanobutyl)-2-oxopyrimidin-4-yl]-2-phenylacetamide;N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide;N-(2-oxo-1H-pyrimidin-6-yl)-2-phenylacetamide;2-pyridin-3-ylacetic acid has a molecular weight of 1817.96 g/mol, XLogP of 9.30, 34 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-2-oxopyrimidin-4-yl]-2-phenylacetamide;aminothiourea;5-bromopentanenitrile;N-[1-(4-cyanobutyl)-2-oxopyrimidin-4-yl]-2-phenylacetamide;N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide;N-(2-oxo-1H-pyrimidin-6-yl)-2-phenylacetamide;2-pyridin-3-ylacetic acid is sourced from PubChem (CID 161329168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).