4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpyrimidin-2-amine

C21H25F2N5O2 — CID 44821993

IUPAC4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpyrimidin-2-amine
SMILESCCn1cc(CN(C)c2nc(-c3ccc(OC)c(OC)c3)cc(C(F)F)n2)c(C)n1
InChIInChI=1S/C21H25F2N5O2/c1-6-28-12-15(13(2)26-28)11-27(3)21-24-16(10-17(25-21)20(22)23)14-7-8-18(29-4)19(9-14)30-5/h7-10,12,20H,6,11H2,1-5H3
InChIKeyKGDAHYGYPAUVLE-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.26
Rot. Bonds8

About 4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpyrimidin-2-amine

4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpyrimidin-2-amine (PubChem CID 44821993) has the molecular formula C21H25F2N5O2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpyrimidin-2-amine
PubChem CID44821993
Molecular FormulaC21H25F2N5O2
Molecular Weight417.46 g/mol
Exact Mass417.20
IUPAC Name4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpyrimidin-2-amine
SMILESCCn1cc(CN(C)c2nc(-c3ccc(OC)c(OC)c3)cc(C(F)F)n2)c(C)n1
InChIInChI=1S/C21H25F2N5O2/c1-6-28-12-15(13(2)26-28)11-27(3)21-24-16(10-17(25-21)20(22)23)14-7-8-18(29-4)19(9-14)30-5/h7-10,12,20H,6,11H2,1-5H3
InChIKeyKGDAHYGYPAUVLE-UHFFFAOYSA-N
XLogP4.26
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpyrimidin-2-amine?
The IUPAC name of 4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpyrimidin-2-amine (CID 44821993) is 4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpyrimidin-2-amine is CCn1cc(CN(C)c2nc(-c3ccc(OC)c(OC)c3)cc(C(F)F)n2)c(C)n1.
What is the InChIKey of 4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpyrimidin-2-amine?
The InChIKey is KGDAHYGYPAUVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O2/c1-6-28-12-15(13(2)26-28)11-27(3)21-24-16(10-17(25-21)20(22)23)14-7-8-18(29-4)19(9-14)30-5/h7-10,12,20H,6,11H2,1-5H3.
What are the key properties of 4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpyrimidin-2-amine?
4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpyrimidin-2-amine has a molecular weight of 417.46 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpyrimidin-2-amine is sourced from PubChem (CID 44821993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).