N-(4,4-difluorocyclohexyl)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]-6-(oxan-4-yl)pyrimidin-4-amine

C19H23F3N4OS — CID 139320041

IUPACN-(4,4-difluorocyclohexyl)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]-6-(oxan-4-yl)pyrimidin-4-amine
SMILESFCc1csc(-c2nc(NC3CCC(F)(F)CC3)cc(C3CCOCC3)n2)n1
InChIInChI=1S/C19H23F3N4OS/c20-10-14-11-28-18(24-14)17-25-15(12-3-7-27-8-4-12)9-16(26-17)23-13-1-5-19(21,22)6-2-13/h9,11-13H,1-8,10H2,(H,23,25,26)
InChIKeyVAEWJYVIGGZDPQ-UHFFFAOYSA-N
MW412.48 g/mol
LogP4.95
Rot. Bonds5

About N-(4,4-difluorocyclohexyl)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]-6-(oxan-4-yl)pyrimidin-4-amine

N-(4,4-difluorocyclohexyl)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]-6-(oxan-4-yl)pyrimidin-4-amine (PubChem CID 139320041) has the molecular formula C19H23F3N4OS and a molecular weight of 412.48 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]-6-(oxan-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]-6-(oxan-4-yl)pyrimidin-4-amine
PubChem CID139320041
Molecular FormulaC19H23F3N4OS
Molecular Weight412.48 g/mol
Exact Mass412.15
IUPAC NameN-(4,4-difluorocyclohexyl)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]-6-(oxan-4-yl)pyrimidin-4-amine
SMILESFCc1csc(-c2nc(NC3CCC(F)(F)CC3)cc(C3CCOCC3)n2)n1
InChIInChI=1S/C19H23F3N4OS/c20-10-14-11-28-18(24-14)17-25-15(12-3-7-27-8-4-12)9-16(26-17)23-13-1-5-19(21,22)6-2-13/h9,11-13H,1-8,10H2,(H,23,25,26)
InChIKeyVAEWJYVIGGZDPQ-UHFFFAOYSA-N
XLogP4.95
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]-6-(oxan-4-yl)pyrimidin-4-amine?
The IUPAC name of N-(4,4-difluorocyclohexyl)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]-6-(oxan-4-yl)pyrimidin-4-amine (CID 139320041) is N-(4,4-difluorocyclohexyl)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]-6-(oxan-4-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]-6-(oxan-4-yl)pyrimidin-4-amine?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]-6-(oxan-4-yl)pyrimidin-4-amine is FCc1csc(-c2nc(NC3CCC(F)(F)CC3)cc(C3CCOCC3)n2)n1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]-6-(oxan-4-yl)pyrimidin-4-amine?
The InChIKey is VAEWJYVIGGZDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4OS/c20-10-14-11-28-18(24-14)17-25-15(12-3-7-27-8-4-12)9-16(26-17)23-13-1-5-19(21,22)6-2-13/h9,11-13H,1-8,10H2,(H,23,25,26).
What are the key properties of N-(4,4-difluorocyclohexyl)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]-6-(oxan-4-yl)pyrimidin-4-amine?
N-(4,4-difluorocyclohexyl)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]-6-(oxan-4-yl)pyrimidin-4-amine has a molecular weight of 412.48 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-2-[4-(fluoromethyl)-1,3-thiazol-2-yl]-6-(oxan-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 139320041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).