4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)-N-(3-methylbutyl)pyrimidin-2-amine

C15H21F2N5 — CID 44824494

IUPAC4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)-N-(3-methylbutyl)pyrimidin-2-amine
SMILESCc1nn(C)cc1-c1cc(C(F)F)nc(NCCC(C)C)n1
InChIInChI=1S/C15H21F2N5/c1-9(2)5-6-18-15-19-12(7-13(20-15)14(16)17)11-8-22(4)21-10(11)3/h7-9,14H,5-6H2,1-4H3,(H,18,19,20)
InChIKeyZVCNVGWHKGZUII-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.58
Rot. Bonds6

About 4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)-N-(3-methylbutyl)pyrimidin-2-amine

4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)-N-(3-methylbutyl)pyrimidin-2-amine (PubChem CID 44824494) has the molecular formula C15H21F2N5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)-N-(3-methylbutyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)-N-(3-methylbutyl)pyrimidin-2-amine
PubChem CID44824494
Molecular FormulaC15H21F2N5
Molecular Weight309.36 g/mol
Exact Mass309.18
IUPAC Name4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)-N-(3-methylbutyl)pyrimidin-2-amine
SMILESCc1nn(C)cc1-c1cc(C(F)F)nc(NCCC(C)C)n1
InChIInChI=1S/C15H21F2N5/c1-9(2)5-6-18-15-19-12(7-13(20-15)14(16)17)11-8-22(4)21-10(11)3/h7-9,14H,5-6H2,1-4H3,(H,18,19,20)
InChIKeyZVCNVGWHKGZUII-UHFFFAOYSA-N
XLogP3.58
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)-N-(3-methylbutyl)pyrimidin-2-amine?
The IUPAC name of 4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)-N-(3-methylbutyl)pyrimidin-2-amine (CID 44824494) is 4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)-N-(3-methylbutyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)-N-(3-methylbutyl)pyrimidin-2-amine?
The canonical SMILES for 4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)-N-(3-methylbutyl)pyrimidin-2-amine is Cc1nn(C)cc1-c1cc(C(F)F)nc(NCCC(C)C)n1.
What is the InChIKey of 4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)-N-(3-methylbutyl)pyrimidin-2-amine?
The InChIKey is ZVCNVGWHKGZUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N5/c1-9(2)5-6-18-15-19-12(7-13(20-15)14(16)17)11-8-22(4)21-10(11)3/h7-9,14H,5-6H2,1-4H3,(H,18,19,20).
What are the key properties of 4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)-N-(3-methylbutyl)pyrimidin-2-amine?
4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)-N-(3-methylbutyl)pyrimidin-2-amine has a molecular weight of 309.36 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)-N-(3-methylbutyl)pyrimidin-2-amine is sourced from PubChem (CID 44824494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).