4-[(3E)-hexa-1,3-dien-3-yl]-2-(4-methylphenyl)pyrimidine

C17H18N2 — CID 144902542

IUPAC4-[(3E)-hexa-1,3-dien-3-yl]-2-(4-methylphenyl)pyrimidine
SMILESC=C/C(=C\CC)c1ccnc(-c2ccc(C)cc2)n1
InChIInChI=1S/C17H18N2/c1-4-6-14(5-2)16-11-12-18-17(19-16)15-9-7-13(3)8-10-15/h5-12H,2,4H2,1,3H3/b14-6+
InChIKeyWEWKPTGEUULARY-MKMNVTDBSA-N
MW250.34 g/mol
LogP4.43
Rot. Bonds4

About 4-[(3E)-hexa-1,3-dien-3-yl]-2-(4-methylphenyl)pyrimidine

4-[(3E)-hexa-1,3-dien-3-yl]-2-(4-methylphenyl)pyrimidine (PubChem CID 144902542) has the molecular formula C17H18N2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-[(3E)-hexa-1,3-dien-3-yl]-2-(4-methylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[(3E)-hexa-1,3-dien-3-yl]-2-(4-methylphenyl)pyrimidine
PubChem CID144902542
Molecular FormulaC17H18N2
Molecular Weight250.34 g/mol
Exact Mass250.15
IUPAC Name4-[(3E)-hexa-1,3-dien-3-yl]-2-(4-methylphenyl)pyrimidine
SMILESC=C/C(=C\CC)c1ccnc(-c2ccc(C)cc2)n1
InChIInChI=1S/C17H18N2/c1-4-6-14(5-2)16-11-12-18-17(19-16)15-9-7-13(3)8-10-15/h5-12H,2,4H2,1,3H3/b14-6+
InChIKeyWEWKPTGEUULARY-MKMNVTDBSA-N
XLogP4.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine
CID 153344116
2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-(4-methylphenyl)-1,3,5-triazine
CID 144914945
ethyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]pyrimidine-4-carboxylate
CID 174475566
(Z)-3-fluoro-3-[4-(4-methylpyrimidin-2-yl)phenyl]prop-2-en-1-ol
CID 22631213
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-propan-2-ylpyrimidine
CID 139505739
1-[(3E,5Z)-5-ethylhepta-1,3,5-trien-3-yl]-4-methylbenzene
CID 142211855
2-chloro-4-(4-methylphenyl)-1,3,5-triazine
CID 130058312
2-fluoro-4-(4-methylphenyl)-1,3,5-triazine
CID 174341953
2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-(4-methylphenyl)-6-phenyl-1,3,5-triazine
CID 144632071
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
CID 143258113
prop-2-enoic acid;1,4-xylene
CID 67822281
methane;2-methylbuta-1,3-diene;1,4-xylene
CID 145089492

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-hexa-1,3-dien-3-yl]-2-(4-methylphenyl)pyrimidine?
The IUPAC name of 4-[(3E)-hexa-1,3-dien-3-yl]-2-(4-methylphenyl)pyrimidine (CID 144902542) is 4-[(3E)-hexa-1,3-dien-3-yl]-2-(4-methylphenyl)pyrimidine.
What is the SMILES notation for 4-[(3E)-hexa-1,3-dien-3-yl]-2-(4-methylphenyl)pyrimidine?
The canonical SMILES for 4-[(3E)-hexa-1,3-dien-3-yl]-2-(4-methylphenyl)pyrimidine is C=C/C(=C\CC)c1ccnc(-c2ccc(C)cc2)n1.
What is the InChIKey of 4-[(3E)-hexa-1,3-dien-3-yl]-2-(4-methylphenyl)pyrimidine?
The InChIKey is WEWKPTGEUULARY-MKMNVTDBSA-N. The full InChI is InChI=1S/C17H18N2/c1-4-6-14(5-2)16-11-12-18-17(19-16)15-9-7-13(3)8-10-15/h5-12H,2,4H2,1,3H3/b14-6+.
What are the key properties of 4-[(3E)-hexa-1,3-dien-3-yl]-2-(4-methylphenyl)pyrimidine?
4-[(3E)-hexa-1,3-dien-3-yl]-2-(4-methylphenyl)pyrimidine has a molecular weight of 250.34 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-hexa-1,3-dien-3-yl]-2-(4-methylphenyl)pyrimidine is sourced from PubChem (CID 144902542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).