7-[(5-bromo-2-methoxy-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C21H18BrF3N4O2 — CID 135867159

IUPAC7-[(5-bromo-2-methoxy-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ncc(Br)cc1CN1CCc2c(nc(-c3ccc(C(F)(F)F)cc3)[nH]c2=O)C1
InChIInChI=1S/C21H18BrF3N4O2/c1-31-20-13(8-15(22)9-26-20)10-29-7-6-16-17(11-29)27-18(28-19(16)30)12-2-4-14(5-3-12)21(23,24)25/h2-5,8-9H,6-7,10-11H2,1H3,(H,27,28,30)
InChIKeyRBIPICXRJUMMNA-UHFFFAOYSA-N
MW495.30 g/mol
LogP4.18
Rot. Bonds4

About 7-[(5-bromo-2-methoxy-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(5-bromo-2-methoxy-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135867159) has the molecular formula C21H18BrF3N4O2 and a molecular weight of 495.30 g/mol. Its IUPAC name is 7-[(5-bromo-2-methoxy-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(5-bromo-2-methoxy-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135867159
Molecular FormulaC21H18BrF3N4O2
Molecular Weight495.30 g/mol
Exact Mass494.06
IUPAC Name7-[(5-bromo-2-methoxy-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ncc(Br)cc1CN1CCc2c(nc(-c3ccc(C(F)(F)F)cc3)[nH]c2=O)C1
InChIInChI=1S/C21H18BrF3N4O2/c1-31-20-13(8-15(22)9-26-20)10-29-7-6-16-17(11-29)27-18(28-19(16)30)12-2-4-14(5-3-12)21(23,24)25/h2-5,8-9H,6-7,10-11H2,1H3,(H,27,28,30)
InChIKeyRBIPICXRJUMMNA-UHFFFAOYSA-N
XLogP4.18
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.30
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(trifluoromethyl)phenyl]-7-[(3,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864958
6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945214
7-[(2-methoxy-4-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864798
7-[(2,5-dichlorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863799
2-[4-(trifluoromethyl)phenyl]-7-[(2,3,4-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135920265
7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865497
6-[(2-hydroxy-5-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918042
7-[(2-chloro-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864259
6-[(5-methoxy-1-methylindol-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943096
7-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864596
2-(4-methylphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863552
6-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917002

Frequently Asked Questions

What is the IUPAC name of 7-[(5-bromo-2-methoxy-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(5-bromo-2-methoxy-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135867159) is 7-[(5-bromo-2-methoxy-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(5-bromo-2-methoxy-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(5-bromo-2-methoxy-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1ncc(Br)cc1CN1CCc2c(nc(-c3ccc(C(F)(F)F)cc3)[nH]c2=O)C1.
What is the InChIKey of 7-[(5-bromo-2-methoxy-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is RBIPICXRJUMMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3N4O2/c1-31-20-13(8-15(22)9-26-20)10-29-7-6-16-17(11-29)27-18(28-19(16)30)12-2-4-14(5-3-12)21(23,24)25/h2-5,8-9H,6-7,10-11H2,1H3,(H,27,28,30).
What are the key properties of 7-[(5-bromo-2-methoxy-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(5-bromo-2-methoxy-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 495.30 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-bromo-2-methoxy-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135867159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).