2-(benzylamino)-5-oxo-8-phenyl-N-prop-2-ynylpyrido[2,3-d]pyrimidine-6-carboxamide

C24H19N5O2 — CID 155672568

IUPAC2-(benzylamino)-5-oxo-8-phenyl-N-prop-2-ynylpyrido[2,3-d]pyrimidine-6-carboxamide
SMILESC#CCNC(=O)c1cn(-c2ccccc2)c2nc(NCc3ccccc3)ncc2c1=O
InChIInChI=1S/C24H19N5O2/c1-2-13-25-23(31)20-16-29(18-11-7-4-8-12-18)22-19(21(20)30)15-27-24(28-22)26-14-17-9-5-3-6-10-17/h1,3-12,15-16H,13-14H2,(H,25,31)(H,26,27,28)
InChIKeyDTVCKPFURODTGG-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.76
Rot. Bonds6

About 2-(benzylamino)-5-oxo-8-phenyl-N-prop-2-ynylpyrido[2,3-d]pyrimidine-6-carboxamide

2-(benzylamino)-5-oxo-8-phenyl-N-prop-2-ynylpyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 155672568) has the molecular formula C24H19N5O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-(benzylamino)-5-oxo-8-phenyl-N-prop-2-ynylpyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(benzylamino)-5-oxo-8-phenyl-N-prop-2-ynylpyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID155672568
Molecular FormulaC24H19N5O2
Molecular Weight409.45 g/mol
Exact Mass409.15
IUPAC Name2-(benzylamino)-5-oxo-8-phenyl-N-prop-2-ynylpyrido[2,3-d]pyrimidine-6-carboxamide
SMILESC#CCNC(=O)c1cn(-c2ccccc2)c2nc(NCc3ccccc3)ncc2c1=O
InChIInChI=1S/C24H19N5O2/c1-2-13-25-23(31)20-16-29(18-11-7-4-8-12-18)22-19(21(20)30)15-27-24(28-22)26-14-17-9-5-3-6-10-17/h1,3-12,15-16H,13-14H2,(H,25,31)(H,26,27,28)
InChIKeyDTVCKPFURODTGG-UHFFFAOYSA-N
XLogP2.76
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-5-oxo-8-phenyl-N-prop-2-ynylpyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-(benzylamino)-5-oxo-8-phenyl-N-prop-2-ynylpyrido[2,3-d]pyrimidine-6-carboxamide (CID 155672568) is 2-(benzylamino)-5-oxo-8-phenyl-N-prop-2-ynylpyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(benzylamino)-5-oxo-8-phenyl-N-prop-2-ynylpyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(benzylamino)-5-oxo-8-phenyl-N-prop-2-ynylpyrido[2,3-d]pyrimidine-6-carboxamide is C#CCNC(=O)c1cn(-c2ccccc2)c2nc(NCc3ccccc3)ncc2c1=O.
What is the InChIKey of 2-(benzylamino)-5-oxo-8-phenyl-N-prop-2-ynylpyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is DTVCKPFURODTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2/c1-2-13-25-23(31)20-16-29(18-11-7-4-8-12-18)22-19(21(20)30)15-27-24(28-22)26-14-17-9-5-3-6-10-17/h1,3-12,15-16H,13-14H2,(H,25,31)(H,26,27,28).
What are the key properties of 2-(benzylamino)-5-oxo-8-phenyl-N-prop-2-ynylpyrido[2,3-d]pyrimidine-6-carboxamide?
2-(benzylamino)-5-oxo-8-phenyl-N-prop-2-ynylpyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-5-oxo-8-phenyl-N-prop-2-ynylpyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 155672568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).