4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine

C23H23ClF3N5O — CID 16722992

IUPAC4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H23ClF3N5O/c1-14-13-29-22(31-15-2-5-17(6-3-15)33-18-8-10-28-11-9-18)32-21(14)30-16-4-7-20(24)19(12-16)23(25,26)27/h2-7,12-13,18,28H,8-11H2,1H3,(H2,29,30,31,32)
InChIKeyZCICRUNNWRIIOK-UHFFFAOYSA-N
MW477.92 g/mol
LogP6.08
Rot. Bonds6

About 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine

4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine (PubChem CID 16722992) has the molecular formula C23H23ClF3N5O and a molecular weight of 477.92 g/mol. Its IUPAC name is 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine
PubChem CID16722992
Molecular FormulaC23H23ClF3N5O
Molecular Weight477.92 g/mol
Exact Mass477.15
IUPAC Name4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H23ClF3N5O/c1-14-13-29-22(31-15-2-5-17(6-3-15)33-18-8-10-28-11-9-18)32-21(14)30-16-4-7-20(24)19(12-16)23(25,26)27/h2-7,12-13,18,28H,8-11H2,1H3,(H2,29,30,31,32)
InChIKeyZCICRUNNWRIIOK-UHFFFAOYSA-N
XLogP6.08
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.92
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine (CID 16722992) is 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is ZCICRUNNWRIIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5O/c1-14-13-29-22(31-15-2-5-17(6-3-15)33-18-8-10-28-11-9-18)32-21(14)30-16-4-7-20(24)19(12-16)23(25,26)27/h2-7,12-13,18,28H,8-11H2,1H3,(H2,29,30,31,32).
What are the key properties of 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine?
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 477.92 g/mol, XLogP of 6.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 16722992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).