5-[(1E,3E)-2,3-dimethylhexa-1,3,5-trienyl]-6-methyl-1,4-dihydropyrimidin-4-amine

C13H19N3 — CID 123303165

IUPAC5-[(1E,3E)-2,3-dimethylhexa-1,3,5-trienyl]-6-methyl-1,4-dihydropyrimidin-4-amine
SMILESC=C/C=C(C)/C(C)=C/C1=C(C)NC=NC1N
InChIInChI=1S/C13H19N3/c1-5-6-9(2)10(3)7-12-11(4)15-8-16-13(12)14/h5-8,13H,1,14H2,2-4H3,(H,15,16)/b9-6+,10-7+
InChIKeyPQBBRDOKCSPXDL-KZZDLZNXSA-N
MW217.32 g/mol
LogP2.26
Rot. Bonds3

About 5-[(1E,3E)-2,3-dimethylhexa-1,3,5-trienyl]-6-methyl-1,4-dihydropyrimidin-4-amine

5-[(1E,3E)-2,3-dimethylhexa-1,3,5-trienyl]-6-methyl-1,4-dihydropyrimidin-4-amine (PubChem CID 123303165) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 5-[(1E,3E)-2,3-dimethylhexa-1,3,5-trienyl]-6-methyl-1,4-dihydropyrimidin-4-amine.

Molecular Properties

Compound Name5-[(1E,3E)-2,3-dimethylhexa-1,3,5-trienyl]-6-methyl-1,4-dihydropyrimidin-4-amine
PubChem CID123303165
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name5-[(1E,3E)-2,3-dimethylhexa-1,3,5-trienyl]-6-methyl-1,4-dihydropyrimidin-4-amine
SMILESC=C/C=C(C)/C(C)=C/C1=C(C)NC=NC1N
InChIInChI=1S/C13H19N3/c1-5-6-9(2)10(3)7-12-11(4)15-8-16-13(12)14/h5-8,13H,1,14H2,2-4H3,(H,15,16)/b9-6+,10-7+
InChIKeyPQBBRDOKCSPXDL-KZZDLZNXSA-N
XLogP2.26
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-6-(trifluoromethyl)-3,8a-dihydroquinazoline
CID 149166937
1H-Cyclohepta[d]pyrimidine
CID 45080488
4-(3-methyl-4H-pyrimidin-5-yl)but-3-en-1-amine
CID 57235119
4,5-dihydro-1H-cyclopenta[d]pyrimidine
CID 68168319
4,7-dihydro-1H-cyclopenta[d]pyrimidine
CID 68168320
(E)-4-(3-methyl-4H-pyrimidin-5-yl)but-3-en-1-amine
CID 69536246
5-[(Z)-but-1-enyl]-6-methyl-1,4-dihydropyrimidine
CID 89336052
N-[(2Z,4Z)-1-amino-2-methylhexa-2,4-dien-3-yl]-N'-methylmethanimidamide
CID 90454013
1,4,7,8-Tetrahydroquinazoline
CID 91106721
1,4,5,6-Tetrahydroquinazoline
CID 91430266
5-propan-2-yl-4,9-dihydro-1H-1,3-diazonine
CID 91573404
6-Cyclohepta-1,6-dien-1-yl-1,4-dihydropyrimidin-4-amine
CID 117792001

Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E)-2,3-dimethylhexa-1,3,5-trienyl]-6-methyl-1,4-dihydropyrimidin-4-amine?
The IUPAC name of 5-[(1E,3E)-2,3-dimethylhexa-1,3,5-trienyl]-6-methyl-1,4-dihydropyrimidin-4-amine (CID 123303165) is 5-[(1E,3E)-2,3-dimethylhexa-1,3,5-trienyl]-6-methyl-1,4-dihydropyrimidin-4-amine.
What is the SMILES notation for 5-[(1E,3E)-2,3-dimethylhexa-1,3,5-trienyl]-6-methyl-1,4-dihydropyrimidin-4-amine?
The canonical SMILES for 5-[(1E,3E)-2,3-dimethylhexa-1,3,5-trienyl]-6-methyl-1,4-dihydropyrimidin-4-amine is C=C/C=C(C)/C(C)=C/C1=C(C)NC=NC1N.
What is the InChIKey of 5-[(1E,3E)-2,3-dimethylhexa-1,3,5-trienyl]-6-methyl-1,4-dihydropyrimidin-4-amine?
The InChIKey is PQBBRDOKCSPXDL-KZZDLZNXSA-N. The full InChI is InChI=1S/C13H19N3/c1-5-6-9(2)10(3)7-12-11(4)15-8-16-13(12)14/h5-8,13H,1,14H2,2-4H3,(H,15,16)/b9-6+,10-7+.
What are the key properties of 5-[(1E,3E)-2,3-dimethylhexa-1,3,5-trienyl]-6-methyl-1,4-dihydropyrimidin-4-amine?
5-[(1E,3E)-2,3-dimethylhexa-1,3,5-trienyl]-6-methyl-1,4-dihydropyrimidin-4-amine has a molecular weight of 217.32 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E)-2,3-dimethylhexa-1,3,5-trienyl]-6-methyl-1,4-dihydropyrimidin-4-amine is sourced from PubChem (CID 123303165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).