4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine

C19H18F3N7 — CID 133458800

IUPAC4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine
SMILESCc1nccc(N2CCN(c3cc(C(F)(F)F)nc(-c4ccncc4)n3)CC2)n1
InChIInChI=1S/C19H18F3N7/c1-13-24-7-4-16(25-13)28-8-10-29(11-9-28)17-12-15(19(20,21)22)26-18(27-17)14-2-5-23-6-3-14/h2-7,12H,8-11H2,1H3
InChIKeyXUFLKDQQOJHKRX-UHFFFAOYSA-N
MW401.40 g/mol
LogP2.98
Rot. Bonds3

About 4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine

4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine (PubChem CID 133458800) has the molecular formula C19H18F3N7 and a molecular weight of 401.40 g/mol. Its IUPAC name is 4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine
PubChem CID133458800
Molecular FormulaC19H18F3N7
Molecular Weight401.40 g/mol
Exact Mass401.16
IUPAC Name4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine
SMILESCc1nccc(N2CCN(c3cc(C(F)(F)F)nc(-c4ccncc4)n3)CC2)n1
InChIInChI=1S/C19H18F3N7/c1-13-24-7-4-16(25-13)28-8-10-29(11-9-28)17-12-15(19(20,21)22)26-18(27-17)14-2-5-23-6-3-14/h2-7,12H,8-11H2,1H3
InChIKeyXUFLKDQQOJHKRX-UHFFFAOYSA-N
XLogP2.98
TPSA70.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2,2-dimethyl-1-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 133310194
4,5-dimethyl-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-2-pyridin-4-ylpyrimidine
CID 133458867
4-(4-phenylpiperidin-1-yl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine
CID 133329913
2-pyridin-4-yl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 133318191
4-(2,5-dimethylpyrrolidin-1-yl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine
CID 71853934
(3-fluoro-4-methylphenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 133319211
2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 133322882
(3-chlorophenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 133329963
4-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]oxypyridine-2-carboxamide
CID 133444137
ethyl 3-methyl-1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylate
CID 133387279
4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine
CID 133363780
5-methoxy-2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 133450526

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine (CID 133458800) is 4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine is Cc1nccc(N2CCN(c3cc(C(F)(F)F)nc(-c4ccncc4)n3)CC2)n1.
What is the InChIKey of 4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine?
The InChIKey is XUFLKDQQOJHKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N7/c1-13-24-7-4-16(25-13)28-8-10-29(11-9-28)17-12-15(19(20,21)22)26-18(27-17)14-2-5-23-6-3-14/h2-7,12H,8-11H2,1H3.
What are the key properties of 4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine?
4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine has a molecular weight of 401.40 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 133458800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).