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

C17H25F2N3O2 — CID 69182304

IUPAC(4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-[methyl(pentyl)amino]pyrimidine-5-carboxylate
SMILESCCCCCN(C)c1ncc(C(=O)OCCC(C)=C(F)F)c(C)n1
InChIInChI=1S/C17H25F2N3O2/c1-5-6-7-9-22(4)17-20-11-14(13(3)21-17)16(23)24-10-8-12(2)15(18)19/h11H,5-10H2,1-4H3
InChIKeyLUJOLPPBNFQNOW-UHFFFAOYSA-N
MW341.40 g/mol
LogP4.13
Rot. Bonds9

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

(4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-[methyl(pentyl)amino]pyrimidine-5-carboxylate (PubChem CID 69182304) has the molecular formula C17H25F2N3O2 and a molecular weight of 341.40 g/mol. Its IUPAC name is (4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-[methyl(pentyl)amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-[methyl(pentyl)amino]pyrimidine-5-carboxylate
PubChem CID69182304
Molecular FormulaC17H25F2N3O2
Molecular Weight341.40 g/mol
Exact Mass341.19
IUPAC Name(4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-[methyl(pentyl)amino]pyrimidine-5-carboxylate
SMILESCCCCCN(C)c1ncc(C(=O)OCCC(C)=C(F)F)c(C)n1
InChIInChI=1S/C17H25F2N3O2/c1-5-6-7-9-22(4)17-20-11-14(13(3)21-17)16(23)24-10-8-12(2)15(18)19/h11H,5-10H2,1-4H3
InChIKeyLUJOLPPBNFQNOW-UHFFFAOYSA-N
XLogP4.13
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4,4-difluoro-3-methylbut-3-enyl) 2-[cyclohexyl(methyl)amino]-4-methylpyrimidine-5-carboxylate
CID 69181736
ethyl 2-[3-hydroxypropyl(methyl)amino]-4-methylpyrimidine-5-carboxylate
CID 114230720
2-[hexyl(methyl)amino]-4-methylpyrimidine-5-carboxylic acid
CID 91210438
(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-methylsulfanylpyrimidine-5-carboxylate
CID 69183108
ethyl 2-[(1-hydroxycyclopentyl)methyl-methylamino]-4-methylpyrimidine-5-carboxylate
CID 115967591
4-methyl-2-[methyl(3,3,3-trifluoropropyl)amino]pyrimidine-5-carboxylic acid
CID 83181767
ethyl 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-4-methylpyrimidine-5-carboxylate
CID 83179890
ethyl 5-amino-2-[methyl(pentyl)amino]pyridine-4-carboxylate
CID 114090078
ethyl 4-amino-2-(dimethylamino)pyrimidine-5-carboxylate
CID 71220661
2-(dipropylamino)-4-methylpyrimidine-5-carboxylic acid
CID 83181799
2-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)-(2-methylpropyl)amino]acetic acid
CID 83178261
(6,6-difluoro-5-methylhex-5-enyl) 4-butoxybenzoate
CID 19793829

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-[methyl(pentyl)amino]pyrimidine-5-carboxylate?
The IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-[methyl(pentyl)amino]pyrimidine-5-carboxylate (CID 69182304) is (4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-[methyl(pentyl)amino]pyrimidine-5-carboxylate.
What is the SMILES notation for (4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-[methyl(pentyl)amino]pyrimidine-5-carboxylate?
The canonical SMILES for (4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-[methyl(pentyl)amino]pyrimidine-5-carboxylate is CCCCCN(C)c1ncc(C(=O)OCCC(C)=C(F)F)c(C)n1.
What is the InChIKey of (4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-[methyl(pentyl)amino]pyrimidine-5-carboxylate?
The InChIKey is LUJOLPPBNFQNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O2/c1-5-6-7-9-22(4)17-20-11-14(13(3)21-17)16(23)24-10-8-12(2)15(18)19/h11H,5-10H2,1-4H3.
What are the key properties of (4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-[methyl(pentyl)amino]pyrimidine-5-carboxylate?
(4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-[methyl(pentyl)amino]pyrimidine-5-carboxylate has a molecular weight of 341.40 g/mol, XLogP of 4.13, 9 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) 4-methyl-2-[methyl(pentyl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 69182304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).