4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrimidin-2-amine

C20H23F2N5O2 — CID 44821957

IUPAC4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrimidin-2-amine
SMILESCCn1ncc(CNc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)F)n2)c1C
InChIInChI=1S/C20H23F2N5O2/c1-5-27-12(2)14(11-24-27)10-23-20-25-15(9-16(26-20)19(21)22)13-6-7-17(28-3)18(8-13)29-4/h6-9,11,19H,5,10H2,1-4H3,(H,23,25,26)
InChIKeyPAZDMYZAWHUEQB-UHFFFAOYSA-N
MW403.43 g/mol
LogP4.24
Rot. Bonds8

About 4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrimidin-2-amine

4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrimidin-2-amine (PubChem CID 44821957) has the molecular formula C20H23F2N5O2 and a molecular weight of 403.43 g/mol. Its IUPAC name is 4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrimidin-2-amine
PubChem CID44821957
Molecular FormulaC20H23F2N5O2
Molecular Weight403.43 g/mol
Exact Mass403.18
IUPAC Name4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrimidin-2-amine
SMILESCCn1ncc(CNc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)F)n2)c1C
InChIInChI=1S/C20H23F2N5O2/c1-5-27-12(2)14(11-24-27)10-23-20-25-15(9-16(26-20)19(21)22)13-6-7-17(28-3)18(8-13)29-4/h6-9,11,19H,5,10H2,1-4H3,(H,23,25,26)
InChIKeyPAZDMYZAWHUEQB-UHFFFAOYSA-N
XLogP4.24
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.24
H-Bond Donors ≤ 51
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-5-methylpyrazol-4-yl)methyl]pyrimidin-2-amine?
The IUPAC name of 4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrimidin-2-amine (CID 44821957) is 4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrimidin-2-amine?
The canonical SMILES for 4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrimidin-2-amine is CCn1ncc(CNc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)F)n2)c1C.
What is the InChIKey of 4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrimidin-2-amine?
The InChIKey is PAZDMYZAWHUEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O2/c1-5-27-12(2)14(11-24-27)10-23-20-25-15(9-16(26-20)19(21)22)13-6-7-17(28-3)18(8-13)29-4/h6-9,11,19H,5,10H2,1-4H3,(H,23,25,26).
What are the key properties of 4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrimidin-2-amine?
4-(difluoromethyl)-6-(3,4-dimethoxyphenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrimidin-2-amine has a molecular weight of 403.43 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 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-5-methylpyrazol-4-yl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 44821957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).