2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-(8-methoxyquinazolin-2-yl)-1-N-methylbenzene-1,2,4-triamine

C24H30N6O — CID 145141654

IUPAC2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-(8-methoxyquinazolin-2-yl)-1-N-methylbenzene-1,2,4-triamine
SMILESC=CC(=C)Nc1cc(Nc2ncc3cccc(OC)c3n2)ccc1N(C)CCN(C)C
InChIInChI=1S/C24H30N6O/c1-7-17(2)26-20-15-19(11-12-21(20)30(5)14-13-29(3)4)27-24-25-16-18-9-8-10-22(31-6)23(18)28-24/h7-12,15-16,26H,1-2,13-14H2,3-6H3,(H,25,27,28)
InChIKeyHZIMDUMEFDSEAH-UHFFFAOYSA-N
MW418.55 g/mol
LogP4.49
Rot. Bonds10

About 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-(8-methoxyquinazolin-2-yl)-1-N-methylbenzene-1,2,4-triamine

2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-(8-methoxyquinazolin-2-yl)-1-N-methylbenzene-1,2,4-triamine (PubChem CID 145141654) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-(8-methoxyquinazolin-2-yl)-1-N-methylbenzene-1,2,4-triamine.

Molecular Properties

Compound Name2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-(8-methoxyquinazolin-2-yl)-1-N-methylbenzene-1,2,4-triamine
PubChem CID145141654
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-(8-methoxyquinazolin-2-yl)-1-N-methylbenzene-1,2,4-triamine
SMILESC=CC(=C)Nc1cc(Nc2ncc3cccc(OC)c3n2)ccc1N(C)CCN(C)C
InChIInChI=1S/C24H30N6O/c1-7-17(2)26-20-15-19(11-12-21(20)30(5)14-13-29(3)4)27-24-25-16-18-9-8-10-22(31-6)23(18)28-24/h7-12,15-16,26H,1-2,13-14H2,3-6H3,(H,25,27,28)
InChIKeyHZIMDUMEFDSEAH-UHFFFAOYSA-N
XLogP4.49
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[(3E)-penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]prop-2-enamide;ethane
CID 145141661
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 122474436
N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 122474439
N-[5-[[5-chloro-4-(7-methoxy-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetamide
CID 166477555
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 122474616
N-[3-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-ethyl-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145135680
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(4-fluoroanilino)-9-phenylpurin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 155680259
N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 122475015
N-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 130196997
(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
CID 145343661
N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide
CID 155563732
N-[5-[[6-(2,4-difluorophenoxy)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 155680315

Frequently Asked Questions

What is the IUPAC name of 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-(8-methoxyquinazolin-2-yl)-1-N-methylbenzene-1,2,4-triamine?
The IUPAC name of 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-(8-methoxyquinazolin-2-yl)-1-N-methylbenzene-1,2,4-triamine (CID 145141654) is 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-(8-methoxyquinazolin-2-yl)-1-N-methylbenzene-1,2,4-triamine.
What is the SMILES notation for 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-(8-methoxyquinazolin-2-yl)-1-N-methylbenzene-1,2,4-triamine?
The canonical SMILES for 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-(8-methoxyquinazolin-2-yl)-1-N-methylbenzene-1,2,4-triamine is C=CC(=C)Nc1cc(Nc2ncc3cccc(OC)c3n2)ccc1N(C)CCN(C)C.
What is the InChIKey of 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-(8-methoxyquinazolin-2-yl)-1-N-methylbenzene-1,2,4-triamine?
The InChIKey is HZIMDUMEFDSEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O/c1-7-17(2)26-20-15-19(11-12-21(20)30(5)14-13-29(3)4)27-24-25-16-18-9-8-10-22(31-6)23(18)28-24/h7-12,15-16,26H,1-2,13-14H2,3-6H3,(H,25,27,28).
What are the key properties of 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-(8-methoxyquinazolin-2-yl)-1-N-methylbenzene-1,2,4-triamine?
2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-(8-methoxyquinazolin-2-yl)-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 418.55 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-(8-methoxyquinazolin-2-yl)-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 145141654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).