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

C22H19ClF3N3O3 — CID 135918699

IUPAC6-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c(=O)c3C2)cc(Cl)c1O
InChIInChI=1S/C22H19ClF3N3O3/c1-32-18-9-12(8-16(23)19(18)30)10-29-7-6-17-15(11-29)21(31)28-20(27-17)13-2-4-14(5-3-13)22(24,25)26/h2-5,8-9,30H,6-7,10-11H2,1H3,(H,27,28,31)
InChIKeyJCBLROLCJOONLQ-UHFFFAOYSA-N
MW465.86 g/mol
LogP4.38
Rot. Bonds4

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

6-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135918699) has the molecular formula C22H19ClF3N3O3 and a molecular weight of 465.86 g/mol. Its IUPAC name is 6-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135918699
Molecular FormulaC22H19ClF3N3O3
Molecular Weight465.86 g/mol
Exact Mass465.11
IUPAC Name6-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c(=O)c3C2)cc(Cl)c1O
InChIInChI=1S/C22H19ClF3N3O3/c1-32-18-9-12(8-16(23)19(18)30)10-29-7-6-17-15(11-29)21(31)28-20(27-17)13-2-4-14(5-3-13)22(24,25)26/h2-5,8-9,30H,6-7,10-11H2,1H3,(H,27,28,31)
InChIKeyJCBLROLCJOONLQ-UHFFFAOYSA-N
XLogP4.38
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.86
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135918699) is 6-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1cc(CN2CCc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c(=O)c3C2)cc(Cl)c1O.
What is the InChIKey of 6-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JCBLROLCJOONLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O3/c1-32-18-9-12(8-16(23)19(18)30)10-29-7-6-17-15(11-29)21(31)28-20(27-17)13-2-4-14(5-3-13)22(24,25)26/h2-5,8-9,30H,6-7,10-11H2,1H3,(H,27,28,31).
What are the key properties of 6-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 465.86 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135918699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).