2-[3-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C19H21F3N4O2 — CID 135887636

IUPAC2-[3-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1c(C(F)(F)F)nc(-c2cccc(CN3CCN(C)C(=O)C3C)c2)[nH]c1=O
InChIInChI=1S/C19H21F3N4O2/c1-11-15(19(20,21)22)23-16(24-17(11)27)14-6-4-5-13(9-14)10-26-8-7-25(3)18(28)12(26)2/h4-6,9,12H,7-8,10H2,1-3H3,(H,23,24,27)
InChIKeyBPQGCJHSHDQYDV-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.43
Rot. Bonds3

About 2-[3-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[3-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135887636) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 2-[3-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135887636
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name2-[3-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1c(C(F)(F)F)nc(-c2cccc(CN3CCN(C)C(=O)C3C)c2)[nH]c1=O
InChIInChI=1S/C19H21F3N4O2/c1-11-15(19(20,21)22)23-16(24-17(11)27)14-6-4-5-13(9-14)10-26-8-7-25(3)18(28)12(26)2/h4-6,9,12H,7-8,10H2,1-3H3,(H,23,24,27)
InChIKeyBPQGCJHSHDQYDV-UHFFFAOYSA-N
XLogP2.43
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(4-Fluoro-phenyl)-5-methylamino-6-oxo-6H-pyrimidin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10002668
2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10024782
9-[(2,2-difluoroacetyl)-methyl-amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
CID 54682239
2-[5-Amino-2-(3,5-difluoro-phenyl)-6-oxo-6H-pyrimidin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10002900
2-(5-Amino-6-oxo-2-m-tolyl-6H-pyrimidin-1-yl)-N-(1-benzyl-3,3,3-trifluoro-2-oxo-propyl)-acetamide
CID 10479280
4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-(2-amino-2-oxoethyl)-2,2-difluoro-3-oxo-5-phenylpentanamide
CID 10506615
4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide
CID 10793116
4-[2-(5-Amino-6-oxo-2-m-tolyl-6H-pyrimidin-1-yl)-acetylamino]-2,2-difluoro-3-oxo-5-phenyl-pentanoic acid amide
CID 11799023
2,2,2-Trifluoro-N-{6-oxo-2-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyrimidin-5-yl}-acetamide
CID 9983109
4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-N-methyl-3-oxo-5-phenylpentanamide
CID 10505462
4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-N,N-dimethyl-3-oxo-5-phenylpentanamide
CID 10505893
4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpentanamide
CID 10627517

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135887636) is 2-[3-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1c(C(F)(F)F)nc(-c2cccc(CN3CCN(C)C(=O)C3C)c2)[nH]c1=O.
What is the InChIKey of 2-[3-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is BPQGCJHSHDQYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-11-15(19(20,21)22)23-16(24-17(11)27)14-6-4-5-13(9-14)10-26-8-7-25(3)18(28)12(26)2/h4-6,9,12H,7-8,10H2,1-3H3,(H,23,24,27).
What are the key properties of 2-[3-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[3-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 394.40 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135887636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).