5-chloro-N-[4-(3,3-difluoropropyl)cyclohexyl]-6-ethylpyrimidin-4-amine

C15H22ClF2N3 — CID 21252708

IUPAC5-chloro-N-[4-(3,3-difluoropropyl)cyclohexyl]-6-ethylpyrimidin-4-amine
SMILESCCc1ncnc(NC2CCC(CCC(F)F)CC2)c1Cl
InChIInChI=1S/C15H22ClF2N3/c1-2-12-14(16)15(20-9-19-12)21-11-6-3-10(4-7-11)5-8-13(17)18/h9-11,13H,2-8H2,1H3,(H,19,20,21)
InChIKeyQYJXJQZHBYKNPN-UHFFFAOYSA-N
MW317.81 g/mol
LogP4.71
Rot. Bonds6

About 5-chloro-N-[4-(3,3-difluoropropyl)cyclohexyl]-6-ethylpyrimidin-4-amine

5-chloro-N-[4-(3,3-difluoropropyl)cyclohexyl]-6-ethylpyrimidin-4-amine (PubChem CID 21252708) has the molecular formula C15H22ClF2N3 and a molecular weight of 317.81 g/mol. Its IUPAC name is 5-chloro-N-[4-(3,3-difluoropropyl)cyclohexyl]-6-ethylpyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[4-(3,3-difluoropropyl)cyclohexyl]-6-ethylpyrimidin-4-amine
PubChem CID21252708
Molecular FormulaC15H22ClF2N3
Molecular Weight317.81 g/mol
Exact Mass317.15
IUPAC Name5-chloro-N-[4-(3,3-difluoropropyl)cyclohexyl]-6-ethylpyrimidin-4-amine
SMILESCCc1ncnc(NC2CCC(CCC(F)F)CC2)c1Cl
InChIInChI=1S/C15H22ClF2N3/c1-2-12-14(16)15(20-9-19-12)21-11-6-3-10(4-7-11)5-8-13(17)18/h9-11,13H,2-8H2,1H3,(H,19,20,21)
InChIKeyQYJXJQZHBYKNPN-UHFFFAOYSA-N
XLogP4.71
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.81
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(3,3-difluoropropyl)cyclohexyl]-6-ethylpyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[4-(3,3-difluoropropyl)cyclohexyl]-6-ethylpyrimidin-4-amine (CID 21252708) is 5-chloro-N-[4-(3,3-difluoropropyl)cyclohexyl]-6-ethylpyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[4-(3,3-difluoropropyl)cyclohexyl]-6-ethylpyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[4-(3,3-difluoropropyl)cyclohexyl]-6-ethylpyrimidin-4-amine is CCc1ncnc(NC2CCC(CCC(F)F)CC2)c1Cl.
What is the InChIKey of 5-chloro-N-[4-(3,3-difluoropropyl)cyclohexyl]-6-ethylpyrimidin-4-amine?
The InChIKey is QYJXJQZHBYKNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClF2N3/c1-2-12-14(16)15(20-9-19-12)21-11-6-3-10(4-7-11)5-8-13(17)18/h9-11,13H,2-8H2,1H3,(H,19,20,21).
What are the key properties of 5-chloro-N-[4-(3,3-difluoropropyl)cyclohexyl]-6-ethylpyrimidin-4-amine?
5-chloro-N-[4-(3,3-difluoropropyl)cyclohexyl]-6-ethylpyrimidin-4-amine has a molecular weight of 317.81 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(3,3-difluoropropyl)cyclohexyl]-6-ethylpyrimidin-4-amine is sourced from PubChem (CID 21252708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).