4-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyrimidin-2-amine

C16H15N3 — CID 174359338

IUPAC4-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyrimidin-2-amine
SMILESC=C/C=C(\C=C)c1ccnc(Nc2ccccc2)n1
InChIInChI=1S/C16H15N3/c1-3-8-13(4-2)15-11-12-17-16(19-15)18-14-9-6-5-7-10-14/h3-12H,1-2H2,(H,17,18,19)/b13-8+
InChIKeyHBTZDNXNPAUGPT-MDWZMJQESA-N
MW249.32 g/mol
LogP3.98
Rot. Bonds5

About 4-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyrimidin-2-amine

4-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyrimidin-2-amine (PubChem CID 174359338) has the molecular formula C16H15N3 and a molecular weight of 249.32 g/mol. Its IUPAC name is 4-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyrimidin-2-amine
PubChem CID174359338
Molecular FormulaC16H15N3
Molecular Weight249.32 g/mol
Exact Mass249.13
IUPAC Name4-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyrimidin-2-amine
SMILESC=C/C=C(\C=C)c1ccnc(Nc2ccccc2)n1
InChIInChI=1S/C16H15N3/c1-3-8-13(4-2)15-11-12-17-16(19-15)18-14-9-6-5-7-10-14/h3-12H,1-2H2,(H,17,18,19)/b13-8+
InChIKeyHBTZDNXNPAUGPT-MDWZMJQESA-N
XLogP3.98
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-anilinopyrimidin-4-yl)propan-1-one
CID 10198463
ethane;2-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine
CID 153344116
2-anilino-N-benzylpyrimidine-4-carboxamide
CID 109303802
2-anilino-N-methyl-N-phenylpyrimidine-4-carboxamide
CID 109313399
2-(4-acetamidoanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313556
4-N-[(3E,5Z)-7-fluoroocta-1,3,5-trien-4-yl]-2-N-phenylpyrimidine-2,4-diamine
CID 143799151
2-anilino-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109313398
4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid
CID 174220417
4-[(1Z)-1-aminobuta-1,3-dienyl]-N-buta-1,3-dien-2-ylpyrimidin-2-amine
CID 142946332
2-anilino-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109313397
4-hydrazinyl-N-phenylpyrimidin-2-amine
CID 94672732
N-[4-(4-hexa-1,3,5-trien-3-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 123956268

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyrimidin-2-amine?
The IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyrimidin-2-amine (CID 174359338) is 4-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyrimidin-2-amine.
What is the SMILES notation for 4-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyrimidin-2-amine?
The canonical SMILES for 4-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyrimidin-2-amine is C=C/C=C(\C=C)c1ccnc(Nc2ccccc2)n1.
What is the InChIKey of 4-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyrimidin-2-amine?
The InChIKey is HBTZDNXNPAUGPT-MDWZMJQESA-N. The full InChI is InChI=1S/C16H15N3/c1-3-8-13(4-2)15-11-12-17-16(19-15)18-14-9-6-5-7-10-14/h3-12H,1-2H2,(H,17,18,19)/b13-8+.
What are the key properties of 4-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyrimidin-2-amine?
4-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyrimidin-2-amine has a molecular weight of 249.32 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyrimidin-2-amine is sourced from PubChem (CID 174359338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).