6-(4-fluoro-3-methylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine

C24H24FN5 — CID 70978945

IUPAC6-(4-fluoro-3-methylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc(F)c(C)c2)n1
InChIInChI=1S/C24H24FN5/c1-15-10-20(8-9-22(15)25)23-12-24(29-17(3)28-23)27-16(2)18-6-5-7-19(11-18)21-13-26-30(4)14-21/h5-14,16H,1-4H3,(H,27,28,29)
InChIKeyXMENBBHSBMPRKW-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.47
Rot. Bonds5

About 6-(4-fluoro-3-methylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine

6-(4-fluoro-3-methylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 70978945) has the molecular formula C24H24FN5 and a molecular weight of 401.49 g/mol. Its IUPAC name is 6-(4-fluoro-3-methylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-fluoro-3-methylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
PubChem CID70978945
Molecular FormulaC24H24FN5
Molecular Weight401.49 g/mol
Exact Mass401.20
IUPAC Name6-(4-fluoro-3-methylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc(F)c(C)c2)n1
InChIInChI=1S/C24H24FN5/c1-15-10-20(8-9-22(15)25)23-12-24(29-17(3)28-23)27-16(2)18-6-5-7-19(11-18)21-13-26-30(4)14-21/h5-14,16H,1-4H3,(H,27,28,29)
InChIKeyXMENBBHSBMPRKW-UHFFFAOYSA-N
XLogP5.47
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-3-methylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(4-fluoro-3-methylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine (CID 70978945) is 6-(4-fluoro-3-methylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-fluoro-3-methylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(4-fluoro-3-methylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc(F)c(C)c2)n1.
What is the InChIKey of 6-(4-fluoro-3-methylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is XMENBBHSBMPRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5/c1-15-10-20(8-9-22(15)25)23-12-24(29-17(3)28-23)27-16(2)18-6-5-7-19(11-18)21-13-26-30(4)14-21/h5-14,16H,1-4H3,(H,27,28,29).
What are the key properties of 6-(4-fluoro-3-methylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
6-(4-fluoro-3-methylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 401.49 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-3-methylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70978945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).