acetic acid;2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide

C29H34Cl2N6O4 — CID 145249793

IUPACacetic acid;2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(=O)O.N/C(Cl)=C\N(N)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccccc2)C(=O)NC2CCCCC2)cn1
InChIInChI=1S/C27H30Cl2N6O2.C2H4O2/c28-19-11-12-23(35(31)16-25(29)30)21(14-19)22-15-26(36)34(17-32-22)24(13-18-7-3-1-4-8-18)27(37)33-20-9-5-2-6-10-20;1-2(3)4/h1,3-4,7-8,11-12,14-17,20,24H,2,5-6,9-10,13,30-31H2,(H,33,37);1H3,(H,3,4)/b25-16-;
InChIKeyMVEIYLBLDYHDBM-KJEABERCSA-N
MW601.54 g/mol
LogP4.56
Rot. Bonds8

About acetic acid;2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide

acetic acid;2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 145249793) has the molecular formula C29H34Cl2N6O4 and a molecular weight of 601.54 g/mol. Its IUPAC name is acetic acid;2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Nameacetic acid;2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide
PubChem CID145249793
Molecular FormulaC29H34Cl2N6O4
Molecular Weight601.54 g/mol
Exact Mass600.20
IUPAC Nameacetic acid;2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(=O)O.N/C(Cl)=C\N(N)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccccc2)C(=O)NC2CCCCC2)cn1
InChIInChI=1S/C27H30Cl2N6O2.C2H4O2/c28-19-11-12-23(35(31)16-25(29)30)21(14-19)22-15-26(36)34(17-32-22)24(13-18-7-3-1-4-8-18)27(37)33-20-9-5-2-6-10-20;1-2(3)4/h1,3-4,7-8,11-12,14-17,20,24H,2,5-6,9-10,13,30-31H2,(H,33,37);1H3,(H,3,4)/b25-16-;
InChIKeyMVEIYLBLDYHDBM-KJEABERCSA-N
XLogP4.56
TPSA156.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.54
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide
CID 139515122
2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(3-methylbutyl)-3-phenylpropanamide
CID 139515130
2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)-3-phenylpropanamide
CID 139515126
6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-(1-phenylpropan-2-yl)pyrimidin-4-one
CID 126553759
ethyl 2-[4-[[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]phenyl]acetate
CID 139515094
1-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]piperidine-4-sulfonamide
CID 139515029
6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one
CID 139515165
(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[1-(cyclopentylmethyl)-1,2,4-triazol-3-yl]-3-phenylpropanamide
CID 126554027
(2S)-N-(2-amino-2-oxoethyl)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanamide
CID 126553642
(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 126554653
2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[3-(dimethylamino)propyl]-3-phenylpropanamide
CID 135288645
ethyl 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]benzoate
CID 135300144

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of acetic acid;2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide (CID 145249793) is acetic acid;2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for acetic acid;2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for acetic acid;2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide is CC(=O)O.N/C(Cl)=C\N(N)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccccc2)C(=O)NC2CCCCC2)cn1.
What is the InChIKey of acetic acid;2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is MVEIYLBLDYHDBM-KJEABERCSA-N. The full InChI is InChI=1S/C27H30Cl2N6O2.C2H4O2/c28-19-11-12-23(35(31)16-25(29)30)21(14-19)22-15-26(36)34(17-32-22)24(13-18-7-3-1-4-8-18)27(37)33-20-9-5-2-6-10-20;1-2(3)4/h1,3-4,7-8,11-12,14-17,20,24H,2,5-6,9-10,13,30-31H2,(H,33,37);1H3,(H,3,4)/b25-16-;.
What are the key properties of acetic acid;2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide?
acetic acid;2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 601.54 g/mol, XLogP of 4.56, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 145249793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).