2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(3-methylbutyl)-3-phenylpropanamide

C26H30Cl2N6O2 — CID 139515130

IUPAC2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(3-methylbutyl)-3-phenylpropanamide
SMILESCC(C)CCNC(=O)C(Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2N(N)/C=C(\N)Cl)cc1=O
InChIInChI=1S/C26H30Cl2N6O2/c1-17(2)10-11-31-26(36)23(12-18-6-4-3-5-7-18)33-16-32-21(14-25(33)35)20-13-19(27)8-9-22(20)34(30)15-24(28)29/h3-9,13-17,23H,10-12,29-30H2,1-2H3,(H,31,36)/b24-15-
InChIKeyUXARSTYXGKWUKM-IWIPYMOSSA-N
MW529.47 g/mol
LogP4.19
Rot. Bonds10

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

2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(3-methylbutyl)-3-phenylpropanamide (PubChem CID 139515130) has the molecular formula C26H30Cl2N6O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(3-methylbutyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(3-methylbutyl)-3-phenylpropanamide
PubChem CID139515130
Molecular FormulaC26H30Cl2N6O2
Molecular Weight529.47 g/mol
Exact Mass528.18
IUPAC Name2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(3-methylbutyl)-3-phenylpropanamide
SMILESCC(C)CCNC(=O)C(Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2N(N)/C=C(\N)Cl)cc1=O
InChIInChI=1S/C26H30Cl2N6O2/c1-17(2)10-11-31-26(36)23(12-18-6-4-3-5-7-18)33-16-32-21(14-25(33)35)20-13-19(27)8-9-22(20)34(30)15-24(28)29/h3-9,13-17,23H,10-12,29-30H2,1-2H3,(H,31,36)/b24-15-
InChIKeyUXARSTYXGKWUKM-IWIPYMOSSA-N
XLogP4.19
TPSA119.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(3-methylbutyl)-3-phenylpropanamide?
The IUPAC name of 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(3-methylbutyl)-3-phenylpropanamide (CID 139515130) is 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(3-methylbutyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(3-methylbutyl)-3-phenylpropanamide?
The canonical SMILES for 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(3-methylbutyl)-3-phenylpropanamide is CC(C)CCNC(=O)C(Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2N(N)/C=C(\N)Cl)cc1=O.
What is the InChIKey of 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(3-methylbutyl)-3-phenylpropanamide?
The InChIKey is UXARSTYXGKWUKM-IWIPYMOSSA-N. The full InChI is InChI=1S/C26H30Cl2N6O2/c1-17(2)10-11-31-26(36)23(12-18-6-4-3-5-7-18)33-16-32-21(14-25(33)35)20-13-19(27)8-9-22(20)34(30)15-24(28)29/h3-9,13-17,23H,10-12,29-30H2,1-2H3,(H,31,36)/b24-15-.
What are the key properties of 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(3-methylbutyl)-3-phenylpropanamide?
2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(3-methylbutyl)-3-phenylpropanamide has a molecular weight of 529.47 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(3-methylbutyl)-3-phenylpropanamide is sourced from PubChem (CID 139515130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).