(4,4-difluoro-3-methylbut-3-enyl) 2-[cyclohexyl(methyl)amino]-4-methylpyrimidine-5-carboxylate

C18H25F2N3O2 — CID 69181736

IUPAC(4,4-difluoro-3-methylbut-3-enyl) 2-[cyclohexyl(methyl)amino]-4-methylpyrimidine-5-carboxylate
SMILESCC(CCOC(=O)c1cnc(N(C)C2CCCCC2)nc1C)=C(F)F
InChIInChI=1S/C18H25F2N3O2/c1-12(16(19)20)9-10-25-17(24)15-11-21-18(22-13(15)2)23(3)14-7-5-4-6-8-14/h11,14H,4-10H2,1-3H3
InChIKeyWUFSVQUFCSWMEE-UHFFFAOYSA-N
MW353.41 g/mol
LogP4.27
Rot. Bonds6

About (4,4-difluoro-3-methylbut-3-enyl) 2-[cyclohexyl(methyl)amino]-4-methylpyrimidine-5-carboxylate

(4,4-difluoro-3-methylbut-3-enyl) 2-[cyclohexyl(methyl)amino]-4-methylpyrimidine-5-carboxylate (PubChem CID 69181736) has the molecular formula C18H25F2N3O2 and a molecular weight of 353.41 g/mol. Its IUPAC name is (4,4-difluoro-3-methylbut-3-enyl) 2-[cyclohexyl(methyl)amino]-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name(4,4-difluoro-3-methylbut-3-enyl) 2-[cyclohexyl(methyl)amino]-4-methylpyrimidine-5-carboxylate
PubChem CID69181736
Molecular FormulaC18H25F2N3O2
Molecular Weight353.41 g/mol
Exact Mass353.19
IUPAC Name(4,4-difluoro-3-methylbut-3-enyl) 2-[cyclohexyl(methyl)amino]-4-methylpyrimidine-5-carboxylate
SMILESCC(CCOC(=O)c1cnc(N(C)C2CCCCC2)nc1C)=C(F)F
InChIInChI=1S/C18H25F2N3O2/c1-12(16(19)20)9-10-25-17(24)15-11-21-18(22-13(15)2)23(3)14-7-5-4-6-8-14/h11,14H,4-10H2,1-3H3
InChIKeyWUFSVQUFCSWMEE-UHFFFAOYSA-N
XLogP4.27
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 2-[cyclohexyl(methyl)amino]-4-methylpyrimidine-5-carboxylate?
The IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 2-[cyclohexyl(methyl)amino]-4-methylpyrimidine-5-carboxylate (CID 69181736) is (4,4-difluoro-3-methylbut-3-enyl) 2-[cyclohexyl(methyl)amino]-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for (4,4-difluoro-3-methylbut-3-enyl) 2-[cyclohexyl(methyl)amino]-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for (4,4-difluoro-3-methylbut-3-enyl) 2-[cyclohexyl(methyl)amino]-4-methylpyrimidine-5-carboxylate is CC(CCOC(=O)c1cnc(N(C)C2CCCCC2)nc1C)=C(F)F.
What is the InChIKey of (4,4-difluoro-3-methylbut-3-enyl) 2-[cyclohexyl(methyl)amino]-4-methylpyrimidine-5-carboxylate?
The InChIKey is WUFSVQUFCSWMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3O2/c1-12(16(19)20)9-10-25-17(24)15-11-21-18(22-13(15)2)23(3)14-7-5-4-6-8-14/h11,14H,4-10H2,1-3H3.
What are the key properties of (4,4-difluoro-3-methylbut-3-enyl) 2-[cyclohexyl(methyl)amino]-4-methylpyrimidine-5-carboxylate?
(4,4-difluoro-3-methylbut-3-enyl) 2-[cyclohexyl(methyl)amino]-4-methylpyrimidine-5-carboxylate has a molecular weight of 353.41 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-3-methylbut-3-enyl) 2-[cyclohexyl(methyl)amino]-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 69181736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).