2-(3-chlorophenyl)-3-(2,3-dihydroxypropyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

C16H16ClN3O3 — CID 110429996

IUPAC2-(3-chlorophenyl)-3-(2,3-dihydroxypropyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(CC(O)CO)c(-c3cccc(Cl)c3)nc2[nH]1
InChIInChI=1S/C16H16ClN3O3/c1-9-5-13-14(18-9)19-15(10-3-2-4-11(17)6-10)20(16(13)23)7-12(22)8-21/h2-6,12,18,21-22H,7-8H2,1H3
InChIKeyWNQXGWJVYPRHLA-UHFFFAOYSA-N
MW333.78 g/mol
LogP1.71
Rot. Bonds4

About 2-(3-chlorophenyl)-3-(2,3-dihydroxypropyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

2-(3-chlorophenyl)-3-(2,3-dihydroxypropyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 110429996) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-(2,3-dihydroxypropyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-(2,3-dihydroxypropyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID110429996
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name2-(3-chlorophenyl)-3-(2,3-dihydroxypropyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(CC(O)CO)c(-c3cccc(Cl)c3)nc2[nH]1
InChIInChI=1S/C16H16ClN3O3/c1-9-5-13-14(18-9)19-15(10-3-2-4-11(17)6-10)20(16(13)23)7-12(22)8-21/h2-6,12,18,21-22H,7-8H2,1H3
InChIKeyWNQXGWJVYPRHLA-UHFFFAOYSA-N
XLogP1.71
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-2-(6-methyl-4-oxo-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide
CID 110430021
ethyl 2-(6-methyl-4-oxo-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetate
CID 110429856
3-[2-(3-chlorophenyl)imidazol-1-yl]propane-1,2-diol
CID 82560593
2,6-dimethyl-3-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429628
N-butan-2-yl-2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430829
4-(3-chlorophenyl)-2-(2,3-dihydroxypropyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile
CID 68718313
2-[2-[[2-(3-chlorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol
CID 110431195
(2R)-1-[2-(3-chlorophenyl)benzimidazol-1-yl]-3-(dimethylamino)propan-2-ol
CID 40512617
(2S)-1-[2-(3-chlorophenyl)benzimidazol-1-yl]-3-(dimethylamino)propan-2-ol
CID 40512615
2-(3-chlorophenyl)-N,N-diethyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430830
2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(3,4-dimethylphenyl)methyl]acetamide
CID 51369032
2-(3-chlorophenyl)-6-methyl-N-pentyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430988

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-(2,3-dihydroxypropyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-chlorophenyl)-3-(2,3-dihydroxypropyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 110429996) is 2-(3-chlorophenyl)-3-(2,3-dihydroxypropyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-chlorophenyl)-3-(2,3-dihydroxypropyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-chlorophenyl)-3-(2,3-dihydroxypropyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)n(CC(O)CO)c(-c3cccc(Cl)c3)nc2[nH]1.
What is the InChIKey of 2-(3-chlorophenyl)-3-(2,3-dihydroxypropyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is WNQXGWJVYPRHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-9-5-13-14(18-9)19-15(10-3-2-4-11(17)6-10)20(16(13)23)7-12(22)8-21/h2-6,12,18,21-22H,7-8H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-3-(2,3-dihydroxypropyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
2-(3-chlorophenyl)-3-(2,3-dihydroxypropyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 333.78 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-(2,3-dihydroxypropyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 110429996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).