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

C18H18F3N3O — CID 135920276

IUPAC2-(cyclopropylmethyl)-7-[(2,3,4-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CC2CC2)nc2c1CCN(Cc1ccc(F)c(F)c1F)C2
InChIInChI=1S/C18H18F3N3O/c19-13-4-3-11(16(20)17(13)21)8-24-6-5-12-14(9-24)22-15(23-18(12)25)7-10-1-2-10/h3-4,10H,1-2,5-9H2,(H,22,23,25)
InChIKeySJYXWIBCHOZNLR-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.70
Rot. Bonds4

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

2-(cyclopropylmethyl)-7-[(2,3,4-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135920276) has the molecular formula C18H18F3N3O and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-7-[(2,3,4-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-7-[(2,3,4-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135920276
Molecular FormulaC18H18F3N3O
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name2-(cyclopropylmethyl)-7-[(2,3,4-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CC2CC2)nc2c1CCN(Cc1ccc(F)c(F)c1F)C2
InChIInChI=1S/C18H18F3N3O/c19-13-4-3-11(16(20)17(13)21)8-24-6-5-12-14(9-24)22-15(23-18(12)25)7-10-1-2-10/h3-4,10H,1-2,5-9H2,(H,22,23,25)
InChIKeySJYXWIBCHOZNLR-UHFFFAOYSA-N
XLogP2.70
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropylmethyl)-7-[(2,3-difluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135920416
7-[(2-bromophenyl)methyl]-2-(cyclopropylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864110
2-(cyclopropylmethyl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864909
2-[4-(trifluoromethyl)phenyl]-7-[(2,3,4-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135920265
2-(cyclopropylmethyl)-7-(pyridin-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867230
2-(cyclopropylmethyl)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865707
7-[(3-chloro-2,6-difluorophenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865291
7-[(2,3-difluorophenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135920415
2-cyclohexyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864500
7-[(2,3-difluorophenyl)methyl]-2-(5-methylpyrazin-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136763495
2-[4-(trifluoromethyl)phenyl]-6-[(2,3,4-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916522
7-[(2-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865973

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-7-[(2,3,4-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(cyclopropylmethyl)-7-[(2,3,4-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135920276) is 2-(cyclopropylmethyl)-7-[(2,3,4-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-7-[(2,3,4-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(cyclopropylmethyl)-7-[(2,3,4-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(CC2CC2)nc2c1CCN(Cc1ccc(F)c(F)c1F)C2.
What is the InChIKey of 2-(cyclopropylmethyl)-7-[(2,3,4-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is SJYXWIBCHOZNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O/c19-13-4-3-11(16(20)17(13)21)8-24-6-5-12-14(9-24)22-15(23-18(12)25)7-10-1-2-10/h3-4,10H,1-2,5-9H2,(H,22,23,25).
What are the key properties of 2-(cyclopropylmethyl)-7-[(2,3,4-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-(cyclopropylmethyl)-7-[(2,3,4-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 349.36 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-7-[(2,3,4-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135920276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).