N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine

C16H18F5N5O — CID 139300437

IUPACN-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
SMILESCOCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C16H18F5N5O/c1-27-9-11-8-13(22-10-2-5-15(17,18)6-3-10)24-14(23-11)26-7-4-12(25-26)16(19,20)21/h4,7-8,10H,2-3,5-6,9H2,1H3,(H,22,23,24)
InChIKeyMJYKQAYBHIMGED-UHFFFAOYSA-N
MW391.34 g/mol
LogP3.82
Rot. Bonds5

About N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine

N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine (PubChem CID 139300437) has the molecular formula C16H18F5N5O and a molecular weight of 391.34 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
PubChem CID139300437
Molecular FormulaC16H18F5N5O
Molecular Weight391.34 g/mol
Exact Mass391.14
IUPAC NameN-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
SMILESCOCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C16H18F5N5O/c1-27-9-11-8-13(22-10-2-5-15(17,18)6-3-10)24-14(23-11)26-7-4-12(25-26)16(19,20)21/h4,7-8,10H,2-3,5-6,9H2,1H3,(H,22,23,24)
InChIKeyMJYKQAYBHIMGED-UHFFFAOYSA-N
XLogP3.82
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 53.82
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)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The IUPAC name of N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine (CID 139300437) is N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine is COCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C(F)(F)F)n2)n1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The InChIKey is MJYKQAYBHIMGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F5N5O/c1-27-9-11-8-13(22-10-2-5-15(17,18)6-3-10)24-14(23-11)26-7-4-12(25-26)16(19,20)21/h4,7-8,10H,2-3,5-6,9H2,1H3,(H,22,23,24).
What are the key properties of N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
N-(4,4-difluorocyclohexyl)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine has a molecular weight of 391.34 g/mol, XLogP of 3.82, 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)-6-(methoxymethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 139300437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).