4-[(3Z,6Z)-3-(aminomethyl)-7-(methylideneamino)hepta-1,3,6-trien-2-yl]-N-prop-2-enylpyrimidin-2-amine;(2E)-N,N-dimethylpenta-2,4-dien-2-amine

C23H34N6 — CID 143225799

IUPAC4-[(3Z,6Z)-3-(aminomethyl)-7-(methylideneamino)hepta-1,3,6-trien-2-yl]-N-prop-2-enylpyrimidin-2-amine;(2E)-N,N-dimethylpenta-2,4-dien-2-amine
SMILESC=C/C=C(\C)N(C)C.C=CCNc1nccc(C(=C)/C(=C/C/C=C\N=C)CN)n1
InChIInChI=1S/C16H21N5.C7H13N/c1-4-9-19-16-20-11-8-15(21-16)13(2)14(12-17)7-5-6-10-18-3;1-5-6-7(2)8(3)4/h4,6-8,10-11H,1-3,5,9,12,17H2,(H,19,20,21);5-6H,1H2,2-4H3/b10-6-,14-7+;7-6+
InChIKeyWADLPZYYNONOHM-YBNNPKAJSA-N
MW394.57 g/mol
LogP4.22
Rot. Bonds11

About 4-[(3Z,6Z)-3-(aminomethyl)-7-(methylideneamino)hepta-1,3,6-trien-2-yl]-N-prop-2-enylpyrimidin-2-amine;(2E)-N,N-dimethylpenta-2,4-dien-2-amine

4-[(3Z,6Z)-3-(aminomethyl)-7-(methylideneamino)hepta-1,3,6-trien-2-yl]-N-prop-2-enylpyrimidin-2-amine;(2E)-N,N-dimethylpenta-2,4-dien-2-amine (PubChem CID 143225799) has the molecular formula C23H34N6 and a molecular weight of 394.57 g/mol. Its IUPAC name is 4-[(3Z,6Z)-3-(aminomethyl)-7-(methylideneamino)hepta-1,3,6-trien-2-yl]-N-prop-2-enylpyrimidin-2-amine;(2E)-N,N-dimethylpenta-2,4-dien-2-amine.

Molecular Properties

Compound Name4-[(3Z,6Z)-3-(aminomethyl)-7-(methylideneamino)hepta-1,3,6-trien-2-yl]-N-prop-2-enylpyrimidin-2-amine;(2E)-N,N-dimethylpenta-2,4-dien-2-amine
PubChem CID143225799
Molecular FormulaC23H34N6
Molecular Weight394.57 g/mol
Exact Mass394.28
IUPAC Name4-[(3Z,6Z)-3-(aminomethyl)-7-(methylideneamino)hepta-1,3,6-trien-2-yl]-N-prop-2-enylpyrimidin-2-amine;(2E)-N,N-dimethylpenta-2,4-dien-2-amine
SMILESC=C/C=C(\C)N(C)C.C=CCNc1nccc(C(=C)/C(=C/C/C=C\N=C)CN)n1
InChIInChI=1S/C16H21N5.C7H13N/c1-4-9-19-16-20-11-8-15(21-16)13(2)14(12-17)7-5-6-10-18-3;1-5-6-7(2)8(3)4/h4,6-8,10-11H,1-3,5,9,12,17H2,(H,19,20,21);5-6H,1H2,2-4H3/b10-6-,14-7+;7-6+
InChIKeyWADLPZYYNONOHM-YBNNPKAJSA-N
XLogP4.22
TPSA79.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[(3Z,6Z)-3-(aminomethyl)-7-(methylideneamino)hepta-1,3,6-trien-2-yl]-N-prop-2-enylpyrimidin-2-amine;(2E)-N,N-dimethylpenta-2,4-dien-2-amine with MolForge

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Related Compounds

N-prop-2-enyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109295911
piperidin-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone
CID 109295917
(3-methylpiperidin-1-yl)-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone
CID 109295994
4-[(1Z)-1-aminobuta-1,3-dienyl]-N-buta-1,3-dien-2-ylpyrimidin-2-amine
CID 142946332
N-(3-methylbutyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109295989
4-propan-2-yloxy-N-prop-2-enylpyrimidin-2-amine
CID 112637442
2-[2-[ethyl(methyl)amino]ethylamino]pyrimidine-4-carbothioamide
CID 107547316
N-ethyl-N-(3-methylphenyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109296103
N-(3-chloro-4-methylphenyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109296032
N-[2-[(4-carbamothioylpyrimidin-2-yl)amino]ethyl]acetamide
CID 107546643
(2Z,4E,6Z)-2-[amino(methyl)amino]-1-N-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrimidin-2-yl]-4,7-dimethylnona-2,4,6-triene-1,3-diamine
CID 155424626
4-N-(3-methoxypropyl)-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882663

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z,6Z)-3-(aminomethyl)-7-(methylideneamino)hepta-1,3,6-trien-2-yl]-N-prop-2-enylpyrimidin-2-amine;(2E)-N,N-dimethylpenta-2,4-dien-2-amine?
The IUPAC name of 4-[(3Z,6Z)-3-(aminomethyl)-7-(methylideneamino)hepta-1,3,6-trien-2-yl]-N-prop-2-enylpyrimidin-2-amine;(2E)-N,N-dimethylpenta-2,4-dien-2-amine (CID 143225799) is 4-[(3Z,6Z)-3-(aminomethyl)-7-(methylideneamino)hepta-1,3,6-trien-2-yl]-N-prop-2-enylpyrimidin-2-amine;(2E)-N,N-dimethylpenta-2,4-dien-2-amine.
What is the SMILES notation for 4-[(3Z,6Z)-3-(aminomethyl)-7-(methylideneamino)hepta-1,3,6-trien-2-yl]-N-prop-2-enylpyrimidin-2-amine;(2E)-N,N-dimethylpenta-2,4-dien-2-amine?
The canonical SMILES for 4-[(3Z,6Z)-3-(aminomethyl)-7-(methylideneamino)hepta-1,3,6-trien-2-yl]-N-prop-2-enylpyrimidin-2-amine;(2E)-N,N-dimethylpenta-2,4-dien-2-amine is C=C/C=C(\C)N(C)C.C=CCNc1nccc(C(=C)/C(=C/C/C=C\N=C)CN)n1.
What is the InChIKey of 4-[(3Z,6Z)-3-(aminomethyl)-7-(methylideneamino)hepta-1,3,6-trien-2-yl]-N-prop-2-enylpyrimidin-2-amine;(2E)-N,N-dimethylpenta-2,4-dien-2-amine?
The InChIKey is WADLPZYYNONOHM-YBNNPKAJSA-N. The full InChI is InChI=1S/C16H21N5.C7H13N/c1-4-9-19-16-20-11-8-15(21-16)13(2)14(12-17)7-5-6-10-18-3;1-5-6-7(2)8(3)4/h4,6-8,10-11H,1-3,5,9,12,17H2,(H,19,20,21);5-6H,1H2,2-4H3/b10-6-,14-7+;7-6+.
What are the key properties of 4-[(3Z,6Z)-3-(aminomethyl)-7-(methylideneamino)hepta-1,3,6-trien-2-yl]-N-prop-2-enylpyrimidin-2-amine;(2E)-N,N-dimethylpenta-2,4-dien-2-amine?
4-[(3Z,6Z)-3-(aminomethyl)-7-(methylideneamino)hepta-1,3,6-trien-2-yl]-N-prop-2-enylpyrimidin-2-amine;(2E)-N,N-dimethylpenta-2,4-dien-2-amine has a molecular weight of 394.57 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z,6Z)-3-(aminomethyl)-7-(methylideneamino)hepta-1,3,6-trien-2-yl]-N-prop-2-enylpyrimidin-2-amine;(2E)-N,N-dimethylpenta-2,4-dien-2-amine is sourced from PubChem (CID 143225799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).