N-[4-(2,2-difluoroethylamino)cyclohexyl]-6-methyl-2-(1,3-thiazol-5-yl)pyrimidine-4-carboxamide

C17H21F2N5OS — CID 168879416

IUPACN-[4-(2,2-difluoroethylamino)cyclohexyl]-6-methyl-2-(1,3-thiazol-5-yl)pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NC2CCC(NCC(F)F)CC2)nc(-c2cncs2)n1
InChIInChI=1S/C17H21F2N5OS/c1-10-6-13(24-16(22-10)14-7-20-9-26-14)17(25)23-12-4-2-11(3-5-12)21-8-15(18)19/h6-7,9,11-12,15,21H,2-5,8H2,1H3,(H,23,25)
InChIKeyVKXQFEXNSXJIAT-UHFFFAOYSA-N
MW381.45 g/mol
LogP2.80
Rot. Bonds6

About N-[4-(2,2-difluoroethylamino)cyclohexyl]-6-methyl-2-(1,3-thiazol-5-yl)pyrimidine-4-carboxamide

N-[4-(2,2-difluoroethylamino)cyclohexyl]-6-methyl-2-(1,3-thiazol-5-yl)pyrimidine-4-carboxamide (PubChem CID 168879416) has the molecular formula C17H21F2N5OS and a molecular weight of 381.45 g/mol. Its IUPAC name is N-[4-(2,2-difluoroethylamino)cyclohexyl]-6-methyl-2-(1,3-thiazol-5-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2,2-difluoroethylamino)cyclohexyl]-6-methyl-2-(1,3-thiazol-5-yl)pyrimidine-4-carboxamide
PubChem CID168879416
Molecular FormulaC17H21F2N5OS
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC NameN-[4-(2,2-difluoroethylamino)cyclohexyl]-6-methyl-2-(1,3-thiazol-5-yl)pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NC2CCC(NCC(F)F)CC2)nc(-c2cncs2)n1
InChIInChI=1S/C17H21F2N5OS/c1-10-6-13(24-16(22-10)14-7-20-9-26-14)17(25)23-12-4-2-11(3-5-12)21-8-15(18)19/h6-7,9,11-12,15,21H,2-5,8H2,1H3,(H,23,25)
InChIKeyVKXQFEXNSXJIAT-UHFFFAOYSA-N
XLogP2.80
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2-difluoroethylamino)cyclohexyl]-6-methyl-2-(1,3-thiazol-5-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-[4-(2,2-difluoroethylamino)cyclohexyl]-6-methyl-2-(1,3-thiazol-5-yl)pyrimidine-4-carboxamide (CID 168879416) is N-[4-(2,2-difluoroethylamino)cyclohexyl]-6-methyl-2-(1,3-thiazol-5-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-(2,2-difluoroethylamino)cyclohexyl]-6-methyl-2-(1,3-thiazol-5-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-(2,2-difluoroethylamino)cyclohexyl]-6-methyl-2-(1,3-thiazol-5-yl)pyrimidine-4-carboxamide is Cc1cc(C(=O)NC2CCC(NCC(F)F)CC2)nc(-c2cncs2)n1.
What is the InChIKey of N-[4-(2,2-difluoroethylamino)cyclohexyl]-6-methyl-2-(1,3-thiazol-5-yl)pyrimidine-4-carboxamide?
The InChIKey is VKXQFEXNSXJIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5OS/c1-10-6-13(24-16(22-10)14-7-20-9-26-14)17(25)23-12-4-2-11(3-5-12)21-8-15(18)19/h6-7,9,11-12,15,21H,2-5,8H2,1H3,(H,23,25).
What are the key properties of N-[4-(2,2-difluoroethylamino)cyclohexyl]-6-methyl-2-(1,3-thiazol-5-yl)pyrimidine-4-carboxamide?
N-[4-(2,2-difluoroethylamino)cyclohexyl]-6-methyl-2-(1,3-thiazol-5-yl)pyrimidine-4-carboxamide has a molecular weight of 381.45 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2-difluoroethylamino)cyclohexyl]-6-methyl-2-(1,3-thiazol-5-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 168879416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).