N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

C17H19ClF3N5 — CID 112913929

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
SMILESCc1cc(N2CCN(C)CC2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C17H19ClF3N5/c1-11-9-15(26-7-5-25(2)6-8-26)24-16(22-11)23-12-3-4-14(18)13(10-12)17(19,20)21/h3-4,9-10H,5-8H2,1-2H3,(H,22,23,24)
InChIKeyOCHHKDBUTAGWMH-UHFFFAOYSA-N
MW385.82 g/mol
LogP3.95
Rot. Bonds3

About N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine (PubChem CID 112913929) has the molecular formula C17H19ClF3N5 and a molecular weight of 385.82 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
PubChem CID112913929
Molecular FormulaC17H19ClF3N5
Molecular Weight385.82 g/mol
Exact Mass385.13
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
SMILESCc1cc(N2CCN(C)CC2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C17H19ClF3N5/c1-11-9-15(26-7-5-25(2)6-8-26)24-16(22-11)23-12-3-4-14(18)13(10-12)17(19,20)21/h3-4,9-10H,5-8H2,1-2H3,(H,22,23,24)
InChIKeyOCHHKDBUTAGWMH-UHFFFAOYSA-N
XLogP3.95
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.82
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 112910130
4-(azepan-1-yl)-N-(3,4-dichlorophenyl)-6-methylpyrimidin-2-amine
CID 112926654
N-(2-chlorophenyl)-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112913869
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112946107
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112926975
N-(3,5-difluorophenyl)-4-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine
CID 70687242
methyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112913902
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-N-propylpyrimidine-2,4-diamine
CID 112906981
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 112910131
[2-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253801
N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
CID 112936313
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methylpiperazin-1-yl)pyrazine-2-carboxamide
CID 109278398

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine (CID 112913929) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine is Cc1cc(N2CCN(C)CC2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The InChIKey is OCHHKDBUTAGWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N5/c1-11-9-15(26-7-5-25(2)6-8-26)24-16(22-11)23-12-3-4-14(18)13(10-12)17(19,20)21/h3-4,9-10H,5-8H2,1-2H3,(H,22,23,24).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine has a molecular weight of 385.82 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 112913929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).