N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-propan-2-ylpyrimidin-4-amine

C17H22F2N4S — CID 139300325

IUPACN-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-propan-2-ylpyrimidin-4-amine
SMILESCc1csc(-c2nc(NC3CCC(F)(F)CC3)cc(C(C)C)n2)n1
InChIInChI=1S/C17H22F2N4S/c1-10(2)13-8-14(21-12-4-6-17(18,19)7-5-12)23-15(22-13)16-20-11(3)9-24-16/h8-10,12H,4-7H2,1-3H3,(H,21,22,23)
InChIKeyJOCCJABRGDNZSA-UHFFFAOYSA-N
MW352.45 g/mol
LogP5.02
Rot. Bonds4

About N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-propan-2-ylpyrimidin-4-amine

N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-propan-2-ylpyrimidin-4-amine (PubChem CID 139300325) has the molecular formula C17H22F2N4S and a molecular weight of 352.45 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-propan-2-ylpyrimidin-4-amine
PubChem CID139300325
Molecular FormulaC17H22F2N4S
Molecular Weight352.45 g/mol
Exact Mass352.15
IUPAC NameN-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-propan-2-ylpyrimidin-4-amine
SMILESCc1csc(-c2nc(NC3CCC(F)(F)CC3)cc(C(C)C)n2)n1
InChIInChI=1S/C17H22F2N4S/c1-10(2)13-8-14(21-12-4-6-17(18,19)7-5-12)23-15(22-13)16-20-11(3)9-24-16/h8-10,12H,4-7H2,1-3H3,(H,21,22,23)
InChIKeyJOCCJABRGDNZSA-UHFFFAOYSA-N
XLogP5.02
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.45
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-propan-2-ylpyrimidin-4-amine (CID 139300325) is N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-propan-2-ylpyrimidin-4-amine is Cc1csc(-c2nc(NC3CCC(F)(F)CC3)cc(C(C)C)n2)n1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is JOCCJABRGDNZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N4S/c1-10(2)13-8-14(21-12-4-6-17(18,19)7-5-12)23-15(22-13)16-20-11(3)9-24-16/h8-10,12H,4-7H2,1-3H3,(H,21,22,23).
What are the key properties of N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-propan-2-ylpyrimidin-4-amine?
N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 352.45 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 139300325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).