6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C18H22ClN3O3 — CID 135917456

IUPAC6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCc1nc2c(c(=O)[nH]1)CN(Cc1ccc(OC)c(O)c1Cl)CC2
InChIInChI=1S/C18H22ClN3O3/c1-3-4-15-20-13-7-8-22(10-12(13)18(24)21-15)9-11-5-6-14(25-2)17(23)16(11)19/h5-6,23H,3-4,7-10H2,1-2H3,(H,20,21,24)
InChIKeyNPRRSCFHCJQBSL-UHFFFAOYSA-N
MW363.85 g/mol
LogP2.65
Rot. Bonds5

About 6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135917456) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135917456
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCc1nc2c(c(=O)[nH]1)CN(Cc1ccc(OC)c(O)c1Cl)CC2
InChIInChI=1S/C18H22ClN3O3/c1-3-4-15-20-13-7-8-22(10-12(13)18(24)21-15)9-11-5-6-14(25-2)17(23)16(11)19/h5-6,23H,3-4,7-10H2,1-2H3,(H,20,21,24)
InChIKeyNPRRSCFHCJQBSL-UHFFFAOYSA-N
XLogP2.65
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-(2-chloro-3,4-dimethoxybenzyl)-2-(dimethylamino)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136665809
6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 145876163
7-[(2-Chloro-3,4-dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864119
7-[(2-Chloro-3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864126
7-[(2-Chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864159
7-[(2-Chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864166
7-[(3-Chloro-4,5-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865364
7-[(3-Chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865397
7-[(3-Chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865404
7-[(3-Fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865630
2-(4-Chlorophenyl)-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865638
7-[(3-Fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865641

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135917456) is 6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCCc1nc2c(c(=O)[nH]1)CN(Cc1ccc(OC)c(O)c1Cl)CC2.
What is the InChIKey of 6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is NPRRSCFHCJQBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-3-4-15-20-13-7-8-22(10-12(13)18(24)21-15)9-11-5-6-14(25-2)17(23)16(11)19/h5-6,23H,3-4,7-10H2,1-2H3,(H,20,21,24).
What are the key properties of 6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 363.85 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135917456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).