4-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidine-5-carboxamide

C16H18F3N7O — CID 157017481

IUPAC4-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidine-5-carboxamide
SMILESCc1nc(N2CCN(C)CC2)ncc1C(=O)Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C16H18F3N7O/c1-10-11(9-21-15(22-10)26-7-5-25(2)6-8-26)13(27)24-14-20-4-3-12(23-14)16(17,18)19/h3-4,9H,5-8H2,1-2H3,(H,20,23,24,27)
InChIKeyMKRYAZRZFJLZTD-UHFFFAOYSA-N
MW381.36 g/mol
LogP1.60
Rot. Bonds3

About 4-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidine-5-carboxamide

4-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidine-5-carboxamide (PubChem CID 157017481) has the molecular formula C16H18F3N7O and a molecular weight of 381.36 g/mol. Its IUPAC name is 4-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidine-5-carboxamide
PubChem CID157017481
Molecular FormulaC16H18F3N7O
Molecular Weight381.36 g/mol
Exact Mass381.15
IUPAC Name4-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidine-5-carboxamide
SMILESCc1nc(N2CCN(C)CC2)ncc1C(=O)Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C16H18F3N7O/c1-10-11(9-21-15(22-10)26-7-5-25(2)6-8-26)13(27)24-14-20-4-3-12(23-14)16(17,18)19/h3-4,9H,5-8H2,1-2H3,(H,20,23,24,27)
InChIKeyMKRYAZRZFJLZTD-UHFFFAOYSA-N
XLogP1.60
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidine-5-carboxamide (CID 157017481) is 4-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidine-5-carboxamide is Cc1nc(N2CCN(C)CC2)ncc1C(=O)Nc1nccc(C(F)(F)F)n1.
What is the InChIKey of 4-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidine-5-carboxamide?
The InChIKey is MKRYAZRZFJLZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N7O/c1-10-11(9-21-15(22-10)26-7-5-25(2)6-8-26)13(27)24-14-20-4-3-12(23-14)16(17,18)19/h3-4,9H,5-8H2,1-2H3,(H,20,23,24,27).
What are the key properties of 4-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidine-5-carboxamide?
4-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidine-5-carboxamide has a molecular weight of 381.36 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 157017481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).