1-(4-nitrophenyl)-3-(1-pyridin-3-ylethyl)-4H-pyrido[2,3-d]pyrimidin-2-one

C20H17N5O3 — CID 67861878

IUPAC1-(4-nitrophenyl)-3-(1-pyridin-3-ylethyl)-4H-pyrido[2,3-d]pyrimidin-2-one
SMILESCC(c1cccnc1)N1Cc2cccnc2N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C20H17N5O3/c1-14(15-4-2-10-21-12-15)23-13-16-5-3-11-22-19(16)24(20(23)26)17-6-8-18(9-7-17)25(27)28/h2-12,14H,13H2,1H3
InChIKeyNVXNWVIOVFNZGB-UHFFFAOYSA-N
MW375.39 g/mol
LogP4.22
Rot. Bonds4

About 1-(4-nitrophenyl)-3-(1-pyridin-3-ylethyl)-4H-pyrido[2,3-d]pyrimidin-2-one

1-(4-nitrophenyl)-3-(1-pyridin-3-ylethyl)-4H-pyrido[2,3-d]pyrimidin-2-one (PubChem CID 67861878) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-(1-pyridin-3-ylethyl)-4H-pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-(1-pyridin-3-ylethyl)-4H-pyrido[2,3-d]pyrimidin-2-one
PubChem CID67861878
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name1-(4-nitrophenyl)-3-(1-pyridin-3-ylethyl)-4H-pyrido[2,3-d]pyrimidin-2-one
SMILESCC(c1cccnc1)N1Cc2cccnc2N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C20H17N5O3/c1-14(15-4-2-10-21-12-15)23-13-16-5-3-11-22-19(16)24(20(23)26)17-6-8-18(9-7-17)25(27)28/h2-12,14H,13H2,1H3
InChIKeyNVXNWVIOVFNZGB-UHFFFAOYSA-N
XLogP4.22
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 1-(4-nitrophenyl)-3-(1-pyridin-3-ylethyl)-4H-pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 1-(4-nitrophenyl)-3-(1-pyridin-3-ylethyl)-4H-pyrido[2,3-d]pyrimidin-2-one (CID 67861878) is 1-(4-nitrophenyl)-3-(1-pyridin-3-ylethyl)-4H-pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-(4-nitrophenyl)-3-(1-pyridin-3-ylethyl)-4H-pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 1-(4-nitrophenyl)-3-(1-pyridin-3-ylethyl)-4H-pyrido[2,3-d]pyrimidin-2-one is CC(c1cccnc1)N1Cc2cccnc2N(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 1-(4-nitrophenyl)-3-(1-pyridin-3-ylethyl)-4H-pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is NVXNWVIOVFNZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-14(15-4-2-10-21-12-15)23-13-16-5-3-11-22-19(16)24(20(23)26)17-6-8-18(9-7-17)25(27)28/h2-12,14H,13H2,1H3.
What are the key properties of 1-(4-nitrophenyl)-3-(1-pyridin-3-ylethyl)-4H-pyrido[2,3-d]pyrimidin-2-one?
1-(4-nitrophenyl)-3-(1-pyridin-3-ylethyl)-4H-pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 375.39 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-(1-pyridin-3-ylethyl)-4H-pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 67861878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).