4-[(3Z,5Z)-hepta-3,5-dien-2-yl]-6-methyl-2-phenyl-1,4-dihydropyrimidine;2-methylbutane

C23H34N2 — CID 144788071

IUPAC4-[(3Z,5Z)-hepta-3,5-dien-2-yl]-6-methyl-2-phenyl-1,4-dihydropyrimidine;2-methylbutane
SMILESC/C=C\C=C/C(C)C1C=C(C)NC(c2ccccc2)=N1.CCC(C)C
InChIInChI=1S/C18H22N2.C5H12/c1-4-5-7-10-14(2)17-13-15(3)19-18(20-17)16-11-8-6-9-12-16;1-4-5(2)3/h4-14,17H,1-3H3,(H,19,20);5H,4H2,1-3H3/b5-4-,10-7-;
InChIKeyXWXAWJQWXDCHOL-ZZJONCOJSA-N
MW338.54 g/mol
LogP6.13
Rot. Bonds5

About 4-[(3Z,5Z)-hepta-3,5-dien-2-yl]-6-methyl-2-phenyl-1,4-dihydropyrimidine;2-methylbutane

4-[(3Z,5Z)-hepta-3,5-dien-2-yl]-6-methyl-2-phenyl-1,4-dihydropyrimidine;2-methylbutane (PubChem CID 144788071) has the molecular formula C23H34N2 and a molecular weight of 338.54 g/mol. Its IUPAC name is 4-[(3Z,5Z)-hepta-3,5-dien-2-yl]-6-methyl-2-phenyl-1,4-dihydropyrimidine;2-methylbutane.

Molecular Properties

Compound Name4-[(3Z,5Z)-hepta-3,5-dien-2-yl]-6-methyl-2-phenyl-1,4-dihydropyrimidine;2-methylbutane
PubChem CID144788071
Molecular FormulaC23H34N2
Molecular Weight338.54 g/mol
Exact Mass338.27
IUPAC Name4-[(3Z,5Z)-hepta-3,5-dien-2-yl]-6-methyl-2-phenyl-1,4-dihydropyrimidine;2-methylbutane
SMILESC/C=C\C=C/C(C)C1C=C(C)NC(c2ccccc2)=N1.CCC(C)C
InChIInChI=1S/C18H22N2.C5H12/c1-4-5-7-10-14(2)17-13-15(3)19-18(20-17)16-11-8-6-9-12-16;1-4-5(2)3/h4-14,17H,1-3H3,(H,19,20);5H,4H2,1-3H3/b5-4-,10-7-;
InChIKeyXWXAWJQWXDCHOL-ZZJONCOJSA-N
XLogP6.13
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.54
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(3Z,5Z)-hepta-3,5-dien-2-yl]-6-methyl-2-phenyl-1,4-dihydropyrimidine;2-methylbutane with MolForge

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Related Compounds

2-Phenyl-1,4,5,6-tetrahydropyrimidine
CID 408156
1H-Imidazole, 4,5-dihydro-5-methyl-2-phenyl-
CID 70319
N-tert-butyl-7-phenyl-2,3-dihydro-1H-1,4-diazepin-5-amine
CID 334449
N-tert-butyl-7-(4-methylphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine
CID 12834603
5-methyl-2-(4-methylphenyl)-4,5-dihydro-1H-imidazole
CID 44269044
N-((4-Hexyl-1-piperazinyl)phenylmethylene)-2-methyl-1-propanamine
CID 40026
CID 6603563
CID 6603563
N-(3-methylpentan-3-yl)-7-(4-methylphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine
CID 44419871
1-isobutyl-2-phenyl-5,6,7,8-tetrahydro-4(1H)-quinazolinethione
CID 713117
2-(p-Tolyl)-1,4,5,6-tetrahydropyrimidine
CID 12366083
2-Phenyl-4,5,6,7-tetrahydro-1H-1,3-diazepine
CID 576157
N,N-Diethyl-7-(4-methylphenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine
CID 44419887

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z,5Z)-hepta-3,5-dien-2-yl]-6-methyl-2-phenyl-1,4-dihydropyrimidine;2-methylbutane?
The IUPAC name of 4-[(3Z,5Z)-hepta-3,5-dien-2-yl]-6-methyl-2-phenyl-1,4-dihydropyrimidine;2-methylbutane (CID 144788071) is 4-[(3Z,5Z)-hepta-3,5-dien-2-yl]-6-methyl-2-phenyl-1,4-dihydropyrimidine;2-methylbutane.
What is the SMILES notation for 4-[(3Z,5Z)-hepta-3,5-dien-2-yl]-6-methyl-2-phenyl-1,4-dihydropyrimidine;2-methylbutane?
The canonical SMILES for 4-[(3Z,5Z)-hepta-3,5-dien-2-yl]-6-methyl-2-phenyl-1,4-dihydropyrimidine;2-methylbutane is C/C=C\C=C/C(C)C1C=C(C)NC(c2ccccc2)=N1.CCC(C)C.
What is the InChIKey of 4-[(3Z,5Z)-hepta-3,5-dien-2-yl]-6-methyl-2-phenyl-1,4-dihydropyrimidine;2-methylbutane?
The InChIKey is XWXAWJQWXDCHOL-ZZJONCOJSA-N. The full InChI is InChI=1S/C18H22N2.C5H12/c1-4-5-7-10-14(2)17-13-15(3)19-18(20-17)16-11-8-6-9-12-16;1-4-5(2)3/h4-14,17H,1-3H3,(H,19,20);5H,4H2,1-3H3/b5-4-,10-7-;.
What are the key properties of 4-[(3Z,5Z)-hepta-3,5-dien-2-yl]-6-methyl-2-phenyl-1,4-dihydropyrimidine;2-methylbutane?
4-[(3Z,5Z)-hepta-3,5-dien-2-yl]-6-methyl-2-phenyl-1,4-dihydropyrimidine;2-methylbutane has a molecular weight of 338.54 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z,5Z)-hepta-3,5-dien-2-yl]-6-methyl-2-phenyl-1,4-dihydropyrimidine;2-methylbutane is sourced from PubChem (CID 144788071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).