4-chloro-8-(2,6-difluorophenyl)-2-[1-hydroxyethyl(hydroxymethyl)amino]pyrido[2,3-d]pyrimidin-7-one

C16H13ClF2N4O3 — CID 87496323

IUPAC4-chloro-8-(2,6-difluorophenyl)-2-[1-hydroxyethyl(hydroxymethyl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(O)N(CO)c1nc(Cl)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C16H13ClF2N4O3/c1-8(25)22(7-24)16-20-14(17)9-5-6-12(26)23(15(9)21-16)13-10(18)3-2-4-11(13)19/h2-6,8,24-25H,7H2,1H3
InChIKeyHHBWTKXRQSFYLQ-UHFFFAOYSA-N
MW382.75 g/mol
LogP1.81
Rot. Bonds4

About 4-chloro-8-(2,6-difluorophenyl)-2-[1-hydroxyethyl(hydroxymethyl)amino]pyrido[2,3-d]pyrimidin-7-one

4-chloro-8-(2,6-difluorophenyl)-2-[1-hydroxyethyl(hydroxymethyl)amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 87496323) has the molecular formula C16H13ClF2N4O3 and a molecular weight of 382.75 g/mol. Its IUPAC name is 4-chloro-8-(2,6-difluorophenyl)-2-[1-hydroxyethyl(hydroxymethyl)amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-chloro-8-(2,6-difluorophenyl)-2-[1-hydroxyethyl(hydroxymethyl)amino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID87496323
Molecular FormulaC16H13ClF2N4O3
Molecular Weight382.75 g/mol
Exact Mass382.06
IUPAC Name4-chloro-8-(2,6-difluorophenyl)-2-[1-hydroxyethyl(hydroxymethyl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(O)N(CO)c1nc(Cl)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C16H13ClF2N4O3/c1-8(25)22(7-24)16-20-14(17)9-5-6-12(26)23(15(9)21-16)13-10(18)3-2-4-11(13)19/h2-6,8,24-25H,7H2,1H3
InChIKeyHHBWTKXRQSFYLQ-UHFFFAOYSA-N
XLogP1.81
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.75
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-chloro-8-(2,6-difluorophenyl)-2-[1-hydroxyethyl(hydroxymethyl)amino]pyrido[2,3-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-(2,6-difluorophenyl)-2-[1-hydroxyethyl(hydroxymethyl)amino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-chloro-8-(2,6-difluorophenyl)-2-[1-hydroxyethyl(hydroxymethyl)amino]pyrido[2,3-d]pyrimidin-7-one (CID 87496323) is 4-chloro-8-(2,6-difluorophenyl)-2-[1-hydroxyethyl(hydroxymethyl)amino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-chloro-8-(2,6-difluorophenyl)-2-[1-hydroxyethyl(hydroxymethyl)amino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-chloro-8-(2,6-difluorophenyl)-2-[1-hydroxyethyl(hydroxymethyl)amino]pyrido[2,3-d]pyrimidin-7-one is CC(O)N(CO)c1nc(Cl)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.
What is the InChIKey of 4-chloro-8-(2,6-difluorophenyl)-2-[1-hydroxyethyl(hydroxymethyl)amino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is HHBWTKXRQSFYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N4O3/c1-8(25)22(7-24)16-20-14(17)9-5-6-12(26)23(15(9)21-16)13-10(18)3-2-4-11(13)19/h2-6,8,24-25H,7H2,1H3.
What are the key properties of 4-chloro-8-(2,6-difluorophenyl)-2-[1-hydroxyethyl(hydroxymethyl)amino]pyrido[2,3-d]pyrimidin-7-one?
4-chloro-8-(2,6-difluorophenyl)-2-[1-hydroxyethyl(hydroxymethyl)amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 382.75 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-(2,6-difluorophenyl)-2-[1-hydroxyethyl(hydroxymethyl)amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 87496323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).