2-[3-(2-chlorophenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one

C16H14ClN3O3 — CID 135899171

IUPAC2-[3-(2-chlorophenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(OCCCOc2ccccc2Cl)nc2ncccc12
InChIInChI=1S/C16H14ClN3O3/c17-12-6-1-2-7-13(12)22-9-4-10-23-16-19-14-11(15(21)20-16)5-3-8-18-14/h1-3,5-8H,4,9-10H2,(H,18,19,20,21)
InChIKeyJAETYFQMGNCXCJ-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.82
Rot. Bonds6

About 2-[3-(2-chlorophenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one

2-[3-(2-chlorophenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 135899171) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is 2-[3-(2-chlorophenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(2-chlorophenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID135899171
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC Name2-[3-(2-chlorophenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(OCCCOc2ccccc2Cl)nc2ncccc12
InChIInChI=1S/C16H14ClN3O3/c17-12-6-1-2-7-13(12)22-9-4-10-23-16-19-14-11(15(21)20-16)5-3-8-18-14/h1-3,5-8H,4,9-10H2,(H,18,19,20,21)
InChIKeyJAETYFQMGNCXCJ-UHFFFAOYSA-N
XLogP2.82
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-Dichlorophenoxy)-3-pyridinecarboxamide
CID 2727464
N-(3-{[2-(2-chlorophenoxy)acetyl]amino}propyl)nicotinamide
CID 2992561
6-Chloro-2-(3-methoxy-phenyl)-1H-[1,8]naphthyridin-4-one
CID 381135
2-(3-(o-tolyloxy)propoxy)pyrido[2,3-d]pyrimidin-4(3H)-one
CID 135812996
2-(3-(2-fluorophenoxy)propoxy)pyrido[2,3-d]pyrimidin-4(3H)-one
CID 135899131
2-(3-(3-fluorophenoxy)propoxy)pyrido[2,3-d]pyrimidin-4(3H)-one
CID 135899149
2-(3-(m-tolyloxy)propoxy)pyrido[2,3-d]pyrimidin-4(3H)-one
CID 135899150
2-(3-(4-chlorophenoxy)propoxy)pyrido[2,3-d]pyrimidin-4(3H)-one
CID 135899170
2-(3-phenoxypropoxy)pyrido[2,3-d]pyrimidin-4(3H)-one
CID 135899320
2-(3-(3-chlorophenoxy)propoxy)pyrido[2,3-d]pyrimidin-4(3H)-one
CID 136127016
6-[4-[2-(Benzylamino)ethyl]-2-chlorophenoxy]pyridine-3-carboxamide
CID 59729911
Nevirapin 4-substituted deriv. 4t
CID 464540

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[3-(2-chlorophenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one (CID 135899171) is 2-[3-(2-chlorophenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-(2-chlorophenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-(2-chlorophenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one is O=c1[nH]c(OCCCOc2ccccc2Cl)nc2ncccc12.
What is the InChIKey of 2-[3-(2-chlorophenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is JAETYFQMGNCXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c17-12-6-1-2-7-13(12)22-9-4-10-23-16-19-14-11(15(21)20-16)5-3-8-18-14/h1-3,5-8H,4,9-10H2,(H,18,19,20,21).
What are the key properties of 2-[3-(2-chlorophenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one?
2-[3-(2-chlorophenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 331.76 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135899171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).