7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-cyclopropyl-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one

C24H26ClF3N4O — CID 70297609

IUPAC7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-cyclopropyl-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one
SMILESNCC1(c2cccc(Cl)c2)CCC(N2CCc3c(nc(C(F)(F)F)nc3C3CC3)C2=O)CC1
InChIInChI=1S/C24H26ClF3N4O/c25-16-3-1-2-15(12-16)23(13-29)9-6-17(7-10-23)32-11-8-18-19(14-4-5-14)30-22(24(26,27)28)31-20(18)21(32)33/h1-3,12,14,17H,4-11,13,29H2
InChIKeyXBODCTVRQGLZFY-UHFFFAOYSA-N
MW478.95 g/mol
LogP4.86
Rot. Bonds4

About 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-cyclopropyl-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one

7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-cyclopropyl-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one (PubChem CID 70297609) has the molecular formula C24H26ClF3N4O and a molecular weight of 478.95 g/mol. Its IUPAC name is 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-cyclopropyl-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-cyclopropyl-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one
PubChem CID70297609
Molecular FormulaC24H26ClF3N4O
Molecular Weight478.95 g/mol
Exact Mass478.17
IUPAC Name7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-cyclopropyl-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one
SMILESNCC1(c2cccc(Cl)c2)CCC(N2CCc3c(nc(C(F)(F)F)nc3C3CC3)C2=O)CC1
InChIInChI=1S/C24H26ClF3N4O/c25-16-3-1-2-15(12-16)23(13-29)9-6-17(7-10-23)32-11-8-18-19(14-4-5-14)30-22(24(26,27)28)31-20(18)21(32)33/h1-3,12,14,17H,4-11,13,29H2
InChIKeyXBODCTVRQGLZFY-UHFFFAOYSA-N
XLogP4.86
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.95
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-chlorophenyl)-4-[4-cyclopropyl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]cyclohexyl]methanamine
CID 71184352
7-{[2-Chloro-3-(trifluoromethyl)phenyl]carbonyl}-2-methyl-4-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 86281948
2-(4-Amino-4-methyl-piperidin-1-yl)-5-(2-chloro-3-trifluoromethyl-phenyl)-6-methyl-pyrimidine-4-carboxylic acid amide
CID 155089478
6-amino-2-[(1R)-1-amino-3,3-difluoro-8-azaspiro[4.5]-decan-8-yl]-5-(2,3-dichloro-phenyl)-pyrimidine-4-carboxamide
CID 155089505
(5M)-2-[(1R)-1-amino-3,3-difluoro-8-azaspiro[4.5]-decan-8-yl]-5-(2,3-dichloro-phenyl)-6-methylpyrimidine-4-carboxamide
CID 155095699
[4-(4-chlorophenyl)-2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone
CID 134787344
2-(4-Amino-4-methyl-piperidin-1-yl)-5-(2-chloro-4-fluoro-phenyl)-6-methyl-pyrimidine-4-carboxylic acid amide
CID 155089568
(5P)-6-amino-2-[4-amino-4-(difluoromethyl)piperidin-1-yl]-5-(2,3-dichlorophenyl)-pyrimidine-4-carboxamide
CID 155095705
6-Amino-2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide
CID 155089572
4-[4-(3-Chlorobenzoyl)piperazin-1-yl]-2-methyl-6-(trifluoromethyl)pyrimidine
CID 91892382
[4-(4-chlorophenyl)-2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134791296
[4-(4-chlorophenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134791907

Frequently Asked Questions

What is the IUPAC name of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-cyclopropyl-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-cyclopropyl-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one (CID 70297609) is 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-cyclopropyl-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-cyclopropyl-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-cyclopropyl-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one is NCC1(c2cccc(Cl)c2)CCC(N2CCc3c(nc(C(F)(F)F)nc3C3CC3)C2=O)CC1.
What is the InChIKey of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-cyclopropyl-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?
The InChIKey is XBODCTVRQGLZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N4O/c25-16-3-1-2-15(12-16)23(13-29)9-6-17(7-10-23)32-11-8-18-19(14-4-5-14)30-22(24(26,27)28)31-20(18)21(32)33/h1-3,12,14,17H,4-11,13,29H2.
What are the key properties of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-cyclopropyl-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?
7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-cyclopropyl-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one has a molecular weight of 478.95 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-cyclopropyl-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 70297609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).