2-methyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine

C16H18F3N5 — CID 171326651

IUPAC2-methyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
SMILESCc1nc(N2CCN(Cc3cccnc3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H18F3N5/c1-12-21-14(16(17,18)19)9-15(22-12)24-7-5-23(6-8-24)11-13-3-2-4-20-10-13/h2-4,9-10H,5-8,11H2,1H3
InChIKeyRKOBHYKEHVVNFB-UHFFFAOYSA-N
MW337.35 g/mol
LogP2.52
Rot. Bonds3

About 2-methyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine

2-methyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine (PubChem CID 171326651) has the molecular formula C16H18F3N5 and a molecular weight of 337.35 g/mol. Its IUPAC name is 2-methyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-methyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
PubChem CID171326651
Molecular FormulaC16H18F3N5
Molecular Weight337.35 g/mol
Exact Mass337.15
IUPAC Name2-methyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
SMILESCc1nc(N2CCN(Cc3cccnc3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H18F3N5/c1-12-21-14(16(17,18)19)9-15(22-12)24-7-5-23(6-8-24)11-13-3-2-4-20-10-13/h2-4,9-10H,5-8,11H2,1H3
InChIKeyRKOBHYKEHVVNFB-UHFFFAOYSA-N
XLogP2.52
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-2-methylsulfanyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrimidine
CID 163354158
6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(pyridin-4-ylmethyl)pyridazin-3-one
CID 166605343
1-(5-chloro-2-methylphenyl)-4-(pyridin-3-ylmethyl)piperazine
CID 78845508
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxaline
CID 33378276
2-methyl-4-piperidin-1-yl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine
CID 166605105
2-methyl-6-(4-methylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 112870708
3-methyl-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoline
CID 166225630
4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 133290509
1-[(3-methoxyphenyl)methyl]-4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-one
CID 165435293
2-methyl-4-pyrazol-1-yl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine
CID 154830051
2-methyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-ol
CID 63104400
1-(3-chloro-4-pyridinyl)-4-(pyridin-3-ylmethyl)piperazine
CID 133351662

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-methyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine (CID 171326651) is 2-methyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-methyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-methyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine is Cc1nc(N2CCN(Cc3cccnc3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-methyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is RKOBHYKEHVVNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5/c1-12-21-14(16(17,18)19)9-15(22-12)24-7-5-23(6-8-24)11-13-3-2-4-20-10-13/h2-4,9-10H,5-8,11H2,1H3.
What are the key properties of 2-methyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine?
2-methyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 337.35 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 171326651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).