4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylpiperidin-1-yl)pyrimidine-4,5-diamine

C17H19ClF3N5 — CID 22541163

IUPAC4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylpiperidin-1-yl)pyrimidine-4,5-diamine
SMILESCC1CCCCN1c1ncnc(Nc2cc(C(F)(F)F)ccc2Cl)c1N
InChIInChI=1S/C17H19ClF3N5/c1-10-4-2-3-7-26(10)16-14(22)15(23-9-24-16)25-13-8-11(17(19,20)21)5-6-12(13)18/h5-6,8-10H,2-4,7,22H2,1H3,(H,23,24,25)
InChIKeyNFGQCKGOTBALNU-UHFFFAOYSA-N
MW385.82 g/mol
LogP4.85
Rot. Bonds3

About 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylpiperidin-1-yl)pyrimidine-4,5-diamine

4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylpiperidin-1-yl)pyrimidine-4,5-diamine (PubChem CID 22541163) has the molecular formula C17H19ClF3N5 and a molecular weight of 385.82 g/mol. Its IUPAC name is 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylpiperidin-1-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylpiperidin-1-yl)pyrimidine-4,5-diamine
PubChem CID22541163
Molecular FormulaC17H19ClF3N5
Molecular Weight385.82 g/mol
Exact Mass385.13
IUPAC Name4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylpiperidin-1-yl)pyrimidine-4,5-diamine
SMILESCC1CCCCN1c1ncnc(Nc2cc(C(F)(F)F)ccc2Cl)c1N
InChIInChI=1S/C17H19ClF3N5/c1-10-4-2-3-7-26(10)16-14(22)15(23-9-24-16)25-13-8-11(17(19,20)21)5-6-12(13)18/h5-6,8-10H,2-4,7,22H2,1H3,(H,23,24,25)
InChIKeyNFGQCKGOTBALNU-UHFFFAOYSA-N
XLogP4.85
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.82
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylpiperidin-1-yl)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylpiperidin-1-yl)pyrimidine-4,5-diamine (CID 22541163) is 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylpiperidin-1-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylpiperidin-1-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylpiperidin-1-yl)pyrimidine-4,5-diamine is CC1CCCCN1c1ncnc(Nc2cc(C(F)(F)F)ccc2Cl)c1N.
What is the InChIKey of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylpiperidin-1-yl)pyrimidine-4,5-diamine?
The InChIKey is NFGQCKGOTBALNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N5/c1-10-4-2-3-7-26(10)16-14(22)15(23-9-24-16)25-13-8-11(17(19,20)21)5-6-12(13)18/h5-6,8-10H,2-4,7,22H2,1H3,(H,23,24,25).
What are the key properties of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylpiperidin-1-yl)pyrimidine-4,5-diamine?
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylpiperidin-1-yl)pyrimidine-4,5-diamine has a molecular weight of 385.82 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylpiperidin-1-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 22541163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).