(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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Related Compounds

(4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-[methyl(pentyl)amino]pyrimidine-5-carboxylate
CID 69182304
2-[cyclopropyl(methyl)amino]-4-methylpyrimidine-5-carboxylic acid
CID 83181070
(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-methylsulfanylpyrimidine-5-carboxylate
CID 69183108
2-amino-N-[1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]acetamide;hydrochloride
CID 154897378
5-(chloromethyl)-N-cycloheptyl-N,4-dimethylpyrimidin-2-amine
CID 83184574
N-[1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]-2-methoxyacetamide
CID 45230686
ethyl 2-[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]carbamoylamino]acetate
CID 97143088
N-[(1S)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide
CID 97152140
N-cyclopentyl-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
CID 53299094
ethyl 2-[(1-hydroxycyclopentyl)methyl-methylamino]-4-methylpyrimidine-5-carboxylate
CID 115967591
N-[1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]-2-piperidin-1-ylacetamide
CID 45202562
ethyl 2-[(2-aminocycloheptyl)amino]-4-methylpyrimidine-5-carboxylate
CID 83180712

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).