6-cyano-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide

C17H13N5O3 — CID 135982348

IUPAC6-cyano-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESCOc1cc(CNC(=O)c2nc3ccc(C#N)cc3c(=O)[nH]2)ccn1
InChIInChI=1S/C17H13N5O3/c1-25-14-7-11(4-5-19-14)9-20-17(24)15-21-13-3-2-10(8-18)6-12(13)16(23)22-15/h2-7H,9H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyQGKYDZNPHMFLAN-UHFFFAOYSA-N
MW335.32 g/mol
LogP1.13
Rot. Bonds4

About 6-cyano-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide

6-cyano-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide (PubChem CID 135982348) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is 6-cyano-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound Name6-cyano-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
PubChem CID135982348
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name6-cyano-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESCOc1cc(CNC(=O)c2nc3ccc(C#N)cc3c(=O)[nH]2)ccn1
InChIInChI=1S/C17H13N5O3/c1-25-14-7-11(4-5-19-14)9-20-17(24)15-21-13-3-2-10(8-18)6-12(13)16(23)22-15/h2-7H,9H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyQGKYDZNPHMFLAN-UHFFFAOYSA-N
XLogP1.13
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
The IUPAC name of 6-cyano-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide (CID 135982348) is 6-cyano-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide.
What is the SMILES notation for 6-cyano-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
The canonical SMILES for 6-cyano-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide is COc1cc(CNC(=O)c2nc3ccc(C#N)cc3c(=O)[nH]2)ccn1.
What is the InChIKey of 6-cyano-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
The InChIKey is QGKYDZNPHMFLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3/c1-25-14-7-11(4-5-19-14)9-20-17(24)15-21-13-3-2-10(8-18)6-12(13)16(23)22-15/h2-7H,9H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of 6-cyano-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
6-cyano-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide has a molecular weight of 335.32 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 135982348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).