N-(4,4-difluorocyclohexyl)-5-(ethylaminomethyl)-2-methylsulfanylpyrimidin-4-amine

C14H22F2N4S — CID 178145750

IUPACN-(4,4-difluorocyclohexyl)-5-(ethylaminomethyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCCNCc1cnc(SC)nc1NC1CCC(F)(F)CC1
InChIInChI=1S/C14H22F2N4S/c1-3-17-8-10-9-18-13(21-2)20-12(10)19-11-4-6-14(15,16)7-5-11/h9,11,17H,3-8H2,1-2H3,(H,18,19,20)
InChIKeyJTRFGDWVPKLSBR-UHFFFAOYSA-N
MW316.42 g/mol
LogP3.30
Rot. Bonds6

About N-(4,4-difluorocyclohexyl)-5-(ethylaminomethyl)-2-methylsulfanylpyrimidin-4-amine

N-(4,4-difluorocyclohexyl)-5-(ethylaminomethyl)-2-methylsulfanylpyrimidin-4-amine (PubChem CID 178145750) has the molecular formula C14H22F2N4S and a molecular weight of 316.42 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-5-(ethylaminomethyl)-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-5-(ethylaminomethyl)-2-methylsulfanylpyrimidin-4-amine
PubChem CID178145750
Molecular FormulaC14H22F2N4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC NameN-(4,4-difluorocyclohexyl)-5-(ethylaminomethyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCCNCc1cnc(SC)nc1NC1CCC(F)(F)CC1
InChIInChI=1S/C14H22F2N4S/c1-3-17-8-10-9-18-13(21-2)20-12(10)19-11-4-6-14(15,16)7-5-11/h9,11,17H,3-8H2,1-2H3,(H,18,19,20)
InChIKeyJTRFGDWVPKLSBR-UHFFFAOYSA-N
XLogP3.30
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-5-(ethylaminomethyl)-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of N-(4,4-difluorocyclohexyl)-5-(ethylaminomethyl)-2-methylsulfanylpyrimidin-4-amine (CID 178145750) is N-(4,4-difluorocyclohexyl)-5-(ethylaminomethyl)-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-5-(ethylaminomethyl)-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-5-(ethylaminomethyl)-2-methylsulfanylpyrimidin-4-amine is CCNCc1cnc(SC)nc1NC1CCC(F)(F)CC1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-5-(ethylaminomethyl)-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is JTRFGDWVPKLSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N4S/c1-3-17-8-10-9-18-13(21-2)20-12(10)19-11-4-6-14(15,16)7-5-11/h9,11,17H,3-8H2,1-2H3,(H,18,19,20).
What are the key properties of N-(4,4-difluorocyclohexyl)-5-(ethylaminomethyl)-2-methylsulfanylpyrimidin-4-amine?
N-(4,4-difluorocyclohexyl)-5-(ethylaminomethyl)-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 316.42 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-5-(ethylaminomethyl)-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 178145750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).