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

C25H27N5 — CID 70977494

IUPAC6-(4-ethylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCCc1ccc(-c2cc(NC(C)c3cccc(-c4cnn(C)c4)c3)nc(C)n2)cc1
InChIInChI=1S/C25H27N5/c1-5-19-9-11-20(12-10-19)24-14-25(29-18(3)28-24)27-17(2)21-7-6-8-22(13-21)23-15-26-30(4)16-23/h6-17H,5H2,1-4H3,(H,27,28,29)
InChIKeyVDRSMIANPRLMIE-UHFFFAOYSA-N
MW397.53 g/mol
LogP5.59
Rot. Bonds6

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

6-(4-ethylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 70977494) has the molecular formula C25H27N5 and a molecular weight of 397.53 g/mol. Its IUPAC name is 6-(4-ethylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-ethylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
PubChem CID70977494
Molecular FormulaC25H27N5
Molecular Weight397.53 g/mol
Exact Mass397.23
IUPAC Name6-(4-ethylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCCc1ccc(-c2cc(NC(C)c3cccc(-c4cnn(C)c4)c3)nc(C)n2)cc1
InChIInChI=1S/C25H27N5/c1-5-19-9-11-20(12-10-19)24-14-25(29-18(3)28-24)27-17(2)21-7-6-8-22(13-21)23-15-26-30(4)16-23/h6-17H,5H2,1-4H3,(H,27,28,29)
InChIKeyVDRSMIANPRLMIE-UHFFFAOYSA-N
XLogP5.59
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.53
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(4-ethylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine (CID 70977494) is 6-(4-ethylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-ethylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(4-ethylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine is CCc1ccc(-c2cc(NC(C)c3cccc(-c4cnn(C)c4)c3)nc(C)n2)cc1.
What is the InChIKey of 6-(4-ethylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is VDRSMIANPRLMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5/c1-5-19-9-11-20(12-10-19)24-14-25(29-18(3)28-24)27-17(2)21-7-6-8-22(13-21)23-15-26-30(4)16-23/h6-17H,5H2,1-4H3,(H,27,28,29).
What are the key properties of 6-(4-ethylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
6-(4-ethylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 397.53 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70977494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).