4-(3-chloro-4-fluorophenyl)-2-(2-methylazetidin-1-yl)-6-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine

C25H25ClF4N6 — CID 142990886

IUPAC4-(3-chloro-4-fluorophenyl)-2-(2-methylazetidin-1-yl)-6-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine
SMILESCC1CN(c2ncccc2C(F)(F)F)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(N2CCC2C)n1
InChIInChI=1S/C25H25ClF4N6/c1-15-7-9-36(15)24-32-21(17-5-6-20(27)19(26)12-17)13-22(33-24)35-11-10-34(14-16(35)2)23-18(25(28,29)30)4-3-8-31-23/h3-6,8,12-13,15-16H,7,9-11,14H2,1-2H3
InChIKeySWVMMPRMQBDTLW-UHFFFAOYSA-N
MW520.96 g/mol
LogP5.66
Rot. Bonds4

About 4-(3-chloro-4-fluorophenyl)-2-(2-methylazetidin-1-yl)-6-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine

4-(3-chloro-4-fluorophenyl)-2-(2-methylazetidin-1-yl)-6-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine (PubChem CID 142990886) has the molecular formula C25H25ClF4N6 and a molecular weight of 520.96 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-2-(2-methylazetidin-1-yl)-6-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-2-(2-methylazetidin-1-yl)-6-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine
PubChem CID142990886
Molecular FormulaC25H25ClF4N6
Molecular Weight520.96 g/mol
Exact Mass520.18
IUPAC Name4-(3-chloro-4-fluorophenyl)-2-(2-methylazetidin-1-yl)-6-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine
SMILESCC1CN(c2ncccc2C(F)(F)F)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(N2CCC2C)n1
InChIInChI=1S/C25H25ClF4N6/c1-15-7-9-36(15)24-32-21(17-5-6-20(27)19(26)12-17)13-22(33-24)35-11-10-34(14-16(35)2)23-18(25(28,29)30)4-3-8-31-23/h3-6,8,12-13,15-16H,7,9-11,14H2,1-2H3
InChIKeySWVMMPRMQBDTLW-UHFFFAOYSA-N
XLogP5.66
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.96
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-2-(2-methylazetidin-1-yl)-6-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-2-(2-methylazetidin-1-yl)-6-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine (CID 142990886) is 4-(3-chloro-4-fluorophenyl)-2-(2-methylazetidin-1-yl)-6-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-2-(2-methylazetidin-1-yl)-6-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-2-(2-methylazetidin-1-yl)-6-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine is CC1CN(c2ncccc2C(F)(F)F)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(N2CCC2C)n1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-2-(2-methylazetidin-1-yl)-6-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine?
The InChIKey is SWVMMPRMQBDTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF4N6/c1-15-7-9-36(15)24-32-21(17-5-6-20(27)19(26)12-17)13-22(33-24)35-11-10-34(14-16(35)2)23-18(25(28,29)30)4-3-8-31-23/h3-6,8,12-13,15-16H,7,9-11,14H2,1-2H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-2-(2-methylazetidin-1-yl)-6-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine?
4-(3-chloro-4-fluorophenyl)-2-(2-methylazetidin-1-yl)-6-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine has a molecular weight of 520.96 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-2-(2-methylazetidin-1-yl)-6-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 142990886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).