2-(4-amino-4-methylpiperidin-1-yl)-5-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide

C19H21ClF3N5O — CID 155089478

IUPAC2-(4-amino-4-methylpiperidin-1-yl)-5-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1nc(N2CCC(C)(N)CC2)nc(C(N)=O)c1-c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C19H21ClF3N5O/c1-10-13(11-4-3-5-12(14(11)20)19(21,22)23)15(16(24)29)27-17(26-10)28-8-6-18(2,25)7-9-28/h3-5H,6-9,25H2,1-2H3,(H2,24,29)
InChIKeySTCLIZYTGXCNDU-UHFFFAOYSA-N
MW427.86 g/mol
LogP3.54
Rot. Bonds3

About 2-(4-amino-4-methylpiperidin-1-yl)-5-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide

2-(4-amino-4-methylpiperidin-1-yl)-5-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide (PubChem CID 155089478) has the molecular formula C19H21ClF3N5O and a molecular weight of 427.86 g/mol. Its IUPAC name is 2-(4-amino-4-methylpiperidin-1-yl)-5-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-amino-4-methylpiperidin-1-yl)-5-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide
PubChem CID155089478
Molecular FormulaC19H21ClF3N5O
Molecular Weight427.86 g/mol
Exact Mass427.14
IUPAC Name2-(4-amino-4-methylpiperidin-1-yl)-5-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1nc(N2CCC(C)(N)CC2)nc(C(N)=O)c1-c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C19H21ClF3N5O/c1-10-13(11-4-3-5-12(14(11)20)19(21,22)23)15(16(24)29)27-17(26-10)28-8-6-18(2,25)7-9-28/h3-5H,6-9,25H2,1-2H3,(H2,24,29)
InChIKeySTCLIZYTGXCNDU-UHFFFAOYSA-N
XLogP3.54
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-4-methylpiperidin-1-yl)-5-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(4-amino-4-methylpiperidin-1-yl)-5-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide (CID 155089478) is 2-(4-amino-4-methylpiperidin-1-yl)-5-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(4-amino-4-methylpiperidin-1-yl)-5-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(4-amino-4-methylpiperidin-1-yl)-5-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide is Cc1nc(N2CCC(C)(N)CC2)nc(C(N)=O)c1-c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 2-(4-amino-4-methylpiperidin-1-yl)-5-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide?
The InChIKey is STCLIZYTGXCNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N5O/c1-10-13(11-4-3-5-12(14(11)20)19(21,22)23)15(16(24)29)27-17(26-10)28-8-6-18(2,25)7-9-28/h3-5H,6-9,25H2,1-2H3,(H2,24,29).
What are the key properties of 2-(4-amino-4-methylpiperidin-1-yl)-5-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide?
2-(4-amino-4-methylpiperidin-1-yl)-5-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 427.86 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-4-methylpiperidin-1-yl)-5-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 155089478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).