4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(E)-non-2-enoic acid

C23H31N3O2 — CID 138505615

IUPAC4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(E)-non-2-enoic acid
SMILESCCCCCC/C=C/C(=O)O.Cc1cc(C2CC2)nc(Nc2ccccc2)n1
InChIInChI=1S/C14H15N3.C9H16O2/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12;1-2-3-4-5-6-7-8-9(10)11/h2-6,9,11H,7-8H2,1H3,(H,15,16,17);7-8H,2-6H2,1H3,(H,10,11)/b;8-7+
InChIKeyJTWSEPSMXLHUGV-ILHSMLOTSA-N
MW381.52 g/mol
LogP6.00
Rot. Bonds9

About 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(E)-non-2-enoic acid

4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(E)-non-2-enoic acid (PubChem CID 138505615) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(E)-non-2-enoic acid.

Molecular Properties

Compound Name4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(E)-non-2-enoic acid
PubChem CID138505615
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(E)-non-2-enoic acid
SMILESCCCCCC/C=C/C(=O)O.Cc1cc(C2CC2)nc(Nc2ccccc2)n1
InChIInChI=1S/C14H15N3.C9H16O2/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12;1-2-3-4-5-6-7-8-9(10)11/h2-6,9,11H,7-8H2,1H3,(H,15,16,17);7-8H,2-6H2,1H3,(H,10,11)/b;8-7+
InChIKeyJTWSEPSMXLHUGV-ILHSMLOTSA-N
XLogP6.00
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;methane
CID 157311449
4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;N-phenylpyrimidin-2-amine
CID 67815515
4-cyclopropyl-N-(4-fluorophenyl)-6-methylpyrimidin-2-amine
CID 19874092
N-phenyldec-2-enamide
CID 72974313
4-cyclopropyl-N-(3-fluorophenyl)-6-methylpyrimidin-2-amine
CID 19874089
4-cycloprop-2-yn-1-yl-6-methyl-N-phenylpyrimidin-2-amine
CID 142647855
copper;heptadec-2-enoic acid
CID 174878538
icosa-2,12-dienoic acid
CID 174301675
octadec-2-enoic acid;hydrochloride
CID 175477245
alumane;hexadec-2-enoic acid
CID 174818671
4-cyclopropyl-N-phenyl-6-propan-2-ylpyrimidin-2-amine
CID 104609397
4-N-cyclopropyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 83718542

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(E)-non-2-enoic acid?
The IUPAC name of 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(E)-non-2-enoic acid (CID 138505615) is 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(E)-non-2-enoic acid.
What is the SMILES notation for 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(E)-non-2-enoic acid?
The canonical SMILES for 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(E)-non-2-enoic acid is CCCCCC/C=C/C(=O)O.Cc1cc(C2CC2)nc(Nc2ccccc2)n1.
What is the InChIKey of 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(E)-non-2-enoic acid?
The InChIKey is JTWSEPSMXLHUGV-ILHSMLOTSA-N. The full InChI is InChI=1S/C14H15N3.C9H16O2/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12;1-2-3-4-5-6-7-8-9(10)11/h2-6,9,11H,7-8H2,1H3,(H,15,16,17);7-8H,2-6H2,1H3,(H,10,11)/b;8-7+.
What are the key properties of 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(E)-non-2-enoic acid?
4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(E)-non-2-enoic acid has a molecular weight of 381.52 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(E)-non-2-enoic acid is sourced from PubChem (CID 138505615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).