7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C15H15ClFN3O2 — CID 135865481

IUPAC7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCN(Cc1cc(F)c(O)c(Cl)c1)C2
InChIInChI=1S/C15H15ClFN3O2/c1-8-18-13-7-20(3-2-10(13)15(22)19-8)6-9-4-11(16)14(21)12(17)5-9/h4-5,21H,2-3,6-7H2,1H3,(H,18,19,22)
InChIKeyISJNHNCFAMBHLU-UHFFFAOYSA-N
MW323.76 g/mol
LogP2.13
Rot. Bonds2

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

7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865481) has the molecular formula C15H15ClFN3O2 and a molecular weight of 323.76 g/mol. Its IUPAC name is 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865481
Molecular FormulaC15H15ClFN3O2
Molecular Weight323.76 g/mol
Exact Mass323.08
IUPAC Name7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCN(Cc1cc(F)c(O)c(Cl)c1)C2
InChIInChI=1S/C15H15ClFN3O2/c1-8-18-13-7-20(3-2-10(13)15(22)19-8)6-9-4-11(16)14(21)12(17)5-9/h4-5,21H,2-3,6-7H2,1H3,(H,18,19,22)
InChIKeyISJNHNCFAMBHLU-UHFFFAOYSA-N
XLogP2.13
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24934170
7-[(2-Chloro-3-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864186
7-[(2-Chloro-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864246
7-[(3,5-Dichloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865164
7-[(3-Chloro-2-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865337
7-[(3-Chloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865344
7-[(3-Chloro-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865417
7-[(3-Chloro-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865424
7-[(3-Chloro-4-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865444
7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865471
7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865472
7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-cyclopropyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865475

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865481) is 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1nc2c(c(=O)[nH]1)CCN(Cc1cc(F)c(O)c(Cl)c1)C2.
What is the InChIKey of 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ISJNHNCFAMBHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O2/c1-8-18-13-7-20(3-2-10(13)15(22)19-8)6-9-4-11(16)14(21)12(17)5-9/h4-5,21H,2-3,6-7H2,1H3,(H,18,19,22).
What are the key properties of 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 323.76 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).