CID 160682092

C131H134BCl4N20O23 — CID 160682092

IUPAC—
SMILESCOc1ccc(CNc2cc(Cn3c(Oc4cc(C)cc(/C=C/C#N)c4)c(C(C)C)c(=O)[nH]c3=O)cc(Cl)n2)cc1.COc1ccc(CNc2cc(Cn3c(Oc4cc(C)cc(C5OCCO5)c4)c(C(C)C)c(=O)[nH]c3=O)cc(Cl)n2)cc1.COc1ccc(CNc2cc(Cn3c(Oc4cc(C)cc(C=O)c4)c(C(C)C)c(=O)[nH]c3=O)cc(Cl)n2)cc1.Cc1cc(/C=C/C#N)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(Cl)c2)c1.Cc1cc(Oc2[nH]c(=O)[nH]c(=O)c2C(C)C)cc(C2OCCO2)c1.[B]
InChIInChI=1S/C31H30ClN5O4.C31H33ClN4O6.C29H29ClN4O5.C23H22ClN5O3.C17H20N2O5.B/c1-19(2)28-29(38)36-31(39)37(30(28)41-25-13-20(3)12-22(14-25)6-5-11-33)18-23-15-26(32)35-27(16-23)34-17-21-7-9-24(40-4)10-8-21;1-18(2)27-28(37)35-31(38)36(29(27)42-24-12-19(3)11-22(15-24)30-40-9-10-41-30)17-21-13-25(32)34-26(14-21)33-16-20-5-7-23(39-4)8-6-20;1-17(2)26-27(36)33-29(37)34(28(26)39-23-10-18(3)9-21(11-23)16-35)15-20-12-24(30)32-25(13-20)31-14-19-5-7-22(38-4)8-6-19;1-13(2)20-21(30)28-23(31)29(12-16-10-18(24)27-19(26)11-16)22(20)32-17-8-14(3)7-15(9-17)5-4-6-25;1-9(2)13-14(20)18-17(21)19-15(13)24-12-7-10(3)6-11(8-12)16-22-4-5-23-16;/h5-10,12-16,19H,17-18H2,1-4H3,(H,34,35)(H,36,38,39);5-8,11-15,18,30H,9-10,16-17H2,1-4H3,(H,33,34)(H,35,37,38);5-13,16-17H,14-15H2,1-4H3,(H,31,32)(H,33,36,37);4-5,7-11,13H,12H2,1-3H3,(H2,26,27)(H,28,30,31);6-9,16H,4-5H2,1-3H3,(H2,18,19,20,21);/b6-5+;;;5-4+;;
InChIKeyBXWQIRFPIKYQRB-VZGMUJONSA-N
MW2509.25 g/mol
LogP22.76
Rot. Bonds40

About CID 160682092

CID 160682092 (PubChem CID 160682092) has the molecular formula C131H134BCl4N20O23 and a molecular weight of 2509.25 g/mol.

Molecular Properties

Compound NameCID 160682092
PubChem CID160682092
Molecular FormulaC131H134BCl4N20O23
Molecular Weight2509.25 g/mol
Exact Mass2505.88
IUPAC Name—
SMILESCOc1ccc(CNc2cc(Cn3c(Oc4cc(C)cc(/C=C/C#N)c4)c(C(C)C)c(=O)[nH]c3=O)cc(Cl)n2)cc1.COc1ccc(CNc2cc(Cn3c(Oc4cc(C)cc(C5OCCO5)c4)c(C(C)C)c(=O)[nH]c3=O)cc(Cl)n2)cc1.COc1ccc(CNc2cc(Cn3c(Oc4cc(C)cc(C=O)c4)c(C(C)C)c(=O)[nH]c3=O)cc(Cl)n2)cc1.Cc1cc(/C=C/C#N)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(Cl)c2)c1.Cc1cc(Oc2[nH]c(=O)[nH]c(=O)c2C(C)C)cc(C2OCCO2)c1.[B]
InChIInChI=1S/C31H30ClN5O4.C31H33ClN4O6.C29H29ClN4O5.C23H22ClN5O3.C17H20N2O5.B/c1-19(2)28-29(38)36-31(39)37(30(28)41-25-13-20(3)12-22(14-25)6-5-11-33)18-23-15-26(32)35-27(16-23)34-17-21-7-9-24(40-4)10-8-21;1-18(2)27-28(37)35-31(38)36(29(27)42-24-12-19(3)11-22(15-24)30-40-9-10-41-30)17-21-13-25(32)34-26(14-21)33-16-20-5-7-23(39-4)8-6-20;1-17(2)26-27(36)33-29(37)34(28(26)39-23-10-18(3)9-21(11-23)16-35)15-20-12-24(30)32-25(13-20)31-14-19-5-7-22(38-4)8-6-19;1-13(2)20-21(30)28-23(31)29(12-16-10-18(24)27-19(26)11-16)22(20)32-17-8-14(3)7-15(9-17)5-4-6-25;1-9(2)13-14(20)18-17(21)19-15(13)24-12-7-10(3)6-11(8-12)16-22-4-5-23-16;/h5-10,12-16,19H,17-18H2,1-4H3,(H,34,35)(H,36,38,39);5-8,11-15,18,30H,9-10,16-17H2,1-4H3,(H,33,34)(H,35,37,38);5-13,16-17H,14-15H2,1-4H3,(H,31,32)(H,33,36,37);4-5,7-11,13H,12H2,1-3H3,(H2,26,27)(H,28,30,31);6-9,16H,4-5H2,1-3H3,(H2,18,19,20,21);/b6-5+;;;5-4+;;
InChIKeyBXWQIRFPIKYQRB-VZGMUJONSA-N
XLogP22.76
TPSA574.24 Ų
H-Bond Donors10
H-Bond Acceptors37
Rotatable Bonds40
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002509.25
LogP ≤ 522.76
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzaldehyde
CID 59184750
(E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile
CID 59184746
3-[3-[3-[(2-amino-6-chloro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylphenyl]propanenitrile
CID 149167658
N-[4-[[6-[3-[(E)-2-cyanoethenyl]-5-methylphenoxy]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]-2-formylbenzamide
CID 88583195
3-[3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile
CID 90986902
6-(3,5-dimethylphenoxy)-1-[(3-methoxyphenyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione
CID 15957712
acetylene;3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-[3-[[2,3-difluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile
CID 158653638
N-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]-N-(3-cyano-5-methylphenyl)acetamide;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dichloro-5-propan-2-ylpyrimidin-4-yl)carbamate;tert-butyl N-(3-cyano-5-methylphenyl)-N-(2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl)carbamate;N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide;N-(3-cyano-5-methylphenyl)-N-[3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]acetamide
CID 159855406
3-[3-[(2-amino-6-fluoro-4-pyridinyl)methyl]-5-bromo-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;5-bromo-4-chloro-2,6-dimethoxypyrimidine;3-(5-bromo-2,6-dimethoxypyrimidine-4-carbonyl)-5-methylbenzonitrile;3-(5-bromo-2,4-dioxo-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[5-bromo-3-[[2-fluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile;4-chloro-2,6-dimethoxypyrimidine;tritiomethane
CID 159029730
6-(3,5-dimethylphenoxy)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione
CID 15957782
CID 161450720
CID 161450720
6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-prop-2-enylpyrimidine-2,4-dione
CID 22256580

Frequently Asked Questions

What is the IUPAC name of CID 160682092?
The IUPAC name of CID 160682092 (CID 160682092) is not available.
What is the SMILES notation for CID 160682092?
The canonical SMILES for CID 160682092 is COc1ccc(CNc2cc(Cn3c(Oc4cc(C)cc(/C=C/C#N)c4)c(C(C)C)c(=O)[nH]c3=O)cc(Cl)n2)cc1.COc1ccc(CNc2cc(Cn3c(Oc4cc(C)cc(C5OCCO5)c4)c(C(C)C)c(=O)[nH]c3=O)cc(Cl)n2)cc1.COc1ccc(CNc2cc(Cn3c(Oc4cc(C)cc(C=O)c4)c(C(C)C)c(=O)[nH]c3=O)cc(Cl)n2)cc1.Cc1cc(/C=C/C#N)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(Cl)c2)c1.Cc1cc(Oc2[nH]c(=O)[nH]c(=O)c2C(C)C)cc(C2OCCO2)c1.[B].
What is the InChIKey of CID 160682092?
The InChIKey is BXWQIRFPIKYQRB-VZGMUJONSA-N. The full InChI is InChI=1S/C31H30ClN5O4.C31H33ClN4O6.C29H29ClN4O5.C23H22ClN5O3.C17H20N2O5.B/c1-19(2)28-29(38)36-31(39)37(30(28)41-25-13-20(3)12-22(14-25)6-5-11-33)18-23-15-26(32)35-27(16-23)34-17-21-7-9-24(40-4)10-8-21;1-18(2)27-28(37)35-31(38)36(29(27)42-24-12-19(3)11-22(15-24)30-40-9-10-41-30)17-21-13-25(32)34-26(14-21)33-16-20-5-7-23(39-4)8-6-20;1-17(2)26-27(36)33-29(37)34(28(26)39-23-10-18(3)9-21(11-23)16-35)15-20-12-24(30)32-25(13-20)31-14-19-5-7-22(38-4)8-6-19;1-13(2)20-21(30)28-23(31)29(12-16-10-18(24)27-19(26)11-16)22(20)32-17-8-14(3)7-15(9-17)5-4-6-25;1-9(2)13-14(20)18-17(21)19-15(13)24-12-7-10(3)6-11(8-12)16-22-4-5-23-16;/h5-10,12-16,19H,17-18H2,1-4H3,(H,34,35)(H,36,38,39);5-8,11-15,18,30H,9-10,16-17H2,1-4H3,(H,33,34)(H,35,37,38);5-13,16-17H,14-15H2,1-4H3,(H,31,32)(H,33,36,37);4-5,7-11,13H,12H2,1-3H3,(H2,26,27)(H,28,30,31);6-9,16H,4-5H2,1-3H3,(H2,18,19,20,21);/b6-5+;;;5-4+;;.
What are the key properties of CID 160682092?
CID 160682092 has a molecular weight of 2509.25 g/mol, XLogP of 22.76, 40 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160682092 is sourced from PubChem (CID 160682092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).