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

C19H19F4N3O — CID 135865707

IUPAC2-(cyclopropylmethyl)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CC2CC2)nc2c1CCN(Cc1cc(F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C19H19F4N3O/c20-14-6-12(5-13(8-14)19(21,22)23)9-26-4-3-15-16(10-26)24-17(25-18(15)27)7-11-1-2-11/h5-6,8,11H,1-4,7,9-10H2,(H,24,25,27)
InChIKeyLEJDMQAEAXWCSV-UHFFFAOYSA-N
MW381.37 g/mol
LogP3.44
Rot. Bonds4

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

2-(cyclopropylmethyl)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865707) has the molecular formula C19H19F4N3O and a molecular weight of 381.37 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865707
Molecular FormulaC19H19F4N3O
Molecular Weight381.37 g/mol
Exact Mass381.15
IUPAC Name2-(cyclopropylmethyl)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CC2CC2)nc2c1CCN(Cc1cc(F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C19H19F4N3O/c20-14-6-12(5-13(8-14)19(21,22)23)9-26-4-3-15-16(10-26)24-17(25-18(15)27)7-11-1-2-11/h5-6,8,11H,1-4,7,9-10H2,(H,24,25,27)
InChIKeyLEJDMQAEAXWCSV-UHFFFAOYSA-N
XLogP3.44
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopropylmethyl)-7-[(2,3,4-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135920276
2-(cyclopropylmethyl)-7-[(2,3-difluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135920416
2-(cyclopropylmethyl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864909
2-(cyclopropylmethyl)-7-(pyridin-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867230
7-[(2-bromophenyl)methyl]-2-(cyclopropylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864110
7-[(3,5-dihydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865224
7-[(3,5-difluorophenyl)methyl]-2-thiophen-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865200
2-[4-(trifluoromethyl)phenyl]-7-[(3,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864958
2,7-dibenzyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137286146
2-methylsulfonyl-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864933
2-cyclohexyl-7-[(3,4-difluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865019
2-cyclopropyl-7-[[2-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864916

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(cyclopropylmethyl)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865707) is 2-(cyclopropylmethyl)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(cyclopropylmethyl)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(CC2CC2)nc2c1CCN(Cc1cc(F)cc(C(F)(F)F)c1)C2.
What is the InChIKey of 2-(cyclopropylmethyl)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is LEJDMQAEAXWCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N3O/c20-14-6-12(5-13(8-14)19(21,22)23)9-26-4-3-15-16(10-26)24-17(25-18(15)27)7-11-1-2-11/h5-6,8,11H,1-4,7,9-10H2,(H,24,25,27).
What are the key properties of 2-(cyclopropylmethyl)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-(cyclopropylmethyl)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 381.37 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).