N-[4-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-oxobutanamide

C24H21N5O2 — CID 87622044

IUPACN-[4-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-oxobutanamide
SMILESNc1nc(Cc2ccccc2)c2nc(-c3ccc(NC(=O)CCC=O)cc3)ccc2n1
InChIInChI=1S/C24H21N5O2/c25-24-28-20-13-12-19(17-8-10-18(11-9-17)26-22(31)7-4-14-30)27-23(20)21(29-24)15-16-5-2-1-3-6-16/h1-3,5-6,8-14H,4,7,15H2,(H,26,31)(H2,25,28,29)
InChIKeyYEWUMZIGKUIELQ-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.78
Rot. Bonds7

About N-[4-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-oxobutanamide

N-[4-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-oxobutanamide (PubChem CID 87622044) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is N-[4-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[4-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-oxobutanamide
PubChem CID87622044
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC NameN-[4-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-oxobutanamide
SMILESNc1nc(Cc2ccccc2)c2nc(-c3ccc(NC(=O)CCC=O)cc3)ccc2n1
InChIInChI=1S/C24H21N5O2/c25-24-28-20-13-12-19(17-8-10-18(11-9-17)26-22(31)7-4-14-30)27-23(20)21(29-24)15-16-5-2-1-3-6-16/h1-3,5-6,8-14H,4,7,15H2,(H,26,31)(H2,25,28,29)
InChIKeyYEWUMZIGKUIELQ-UHFFFAOYSA-N
XLogP3.78
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-oxobutanamide?
The IUPAC name of N-[4-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-oxobutanamide (CID 87622044) is N-[4-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-oxobutanamide.
What is the SMILES notation for N-[4-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-oxobutanamide?
The canonical SMILES for N-[4-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-oxobutanamide is Nc1nc(Cc2ccccc2)c2nc(-c3ccc(NC(=O)CCC=O)cc3)ccc2n1.
What is the InChIKey of N-[4-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-oxobutanamide?
The InChIKey is YEWUMZIGKUIELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c25-24-28-20-13-12-19(17-8-10-18(11-9-17)26-22(31)7-4-14-30)27-23(20)21(29-24)15-16-5-2-1-3-6-16/h1-3,5-6,8-14H,4,7,15H2,(H,26,31)(H2,25,28,29).
What are the key properties of N-[4-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-oxobutanamide?
N-[4-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-oxobutanamide has a molecular weight of 411.47 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-oxobutanamide is sourced from PubChem (CID 87622044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).