6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-[2-(dimethylamino)ethyl-methylamino]-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-quinazolin-4-one

C26H32N6O3 — CID 143996542

IUPAC6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-[2-(dimethylamino)ethyl-methylamino]-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-quinazolin-4-one
SMILES[H]/N=C/C(=C\N)c1cc(N(C)CCN(C)C)c2nc(C3COc4ccc(OC)cc4C3)[nH]c(=O)c2c1
InChIInChI=1S/C26H32N6O3/c1-31(2)7-8-32(3)22-12-16(19(13-27)14-28)11-21-24(22)29-25(30-26(21)33)18-9-17-10-20(34-4)5-6-23(17)35-15-18/h5-6,10-14,18,27H,7-9,15,28H2,1-4H3,(H,29,30,33)/b19-14+,27-13+
InChIKeyINZZIWVWGIVWAO-KYLJZCOXSA-N
MW476.58 g/mol
LogP2.60
Rot. Bonds8

About 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-[2-(dimethylamino)ethyl-methylamino]-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-quinazolin-4-one

6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-[2-(dimethylamino)ethyl-methylamino]-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-quinazolin-4-one (PubChem CID 143996542) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-[2-(dimethylamino)ethyl-methylamino]-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-[2-(dimethylamino)ethyl-methylamino]-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-quinazolin-4-one
PubChem CID143996542
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-[2-(dimethylamino)ethyl-methylamino]-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-quinazolin-4-one
SMILES[H]/N=C/C(=C\N)c1cc(N(C)CCN(C)C)c2nc(C3COc4ccc(OC)cc4C3)[nH]c(=O)c2c1
InChIInChI=1S/C26H32N6O3/c1-31(2)7-8-32(3)22-12-16(19(13-27)14-28)11-21-24(22)29-25(30-26(21)33)18-9-17-10-20(34-4)5-6-23(17)35-15-18/h5-6,10-14,18,27H,7-9,15,28H2,1-4H3,(H,29,30,33)/b19-14+,27-13+
InChIKeyINZZIWVWGIVWAO-KYLJZCOXSA-N
XLogP2.60
TPSA120.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-[2-(dimethylamino)ethyl-methylamino]-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-quinazolin-4-one with MolForge

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Related Compounds

(Z)-3-imino-2-[2-(6-propoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]prop-1-en-1-amine
CID 143822040
6-(4,5-dihydro-1H-pyrazol-4-yl)-8-methoxy-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-quinazolin-4-one
CID 136617659
2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 135894313
N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[3-(dimethylamino)propoxy]-5-fluorophenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 143821859
2-[[6-(4,5-dihydro-1H-pyrazol-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1H-benzimidazol-4-yl]oxy]-N,N-dimethylethanamine
CID 70997767
(3S)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566076
3-N-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[2-(dimethylamino)ethoxy]phenyl]-6-N,6-N-dimethyl-3,4-dihydro-2H-chromene-3,6-dicarboxamide
CID 143821855
6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 47170033
(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7061285
2-[2-(dimethylamino)ethyl-methylamino]-4-methoxybenzenecarboximidamide
CID 81303220
(Z)-3-[2-(3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]-4-iminobut-2-en-2-amine
CID 143822032
5-[[3-[4-[(dimethylamino)methyl]-6-methyl-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 163561076

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-[2-(dimethylamino)ethyl-methylamino]-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-quinazolin-4-one?
The IUPAC name of 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-[2-(dimethylamino)ethyl-methylamino]-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-quinazolin-4-one (CID 143996542) is 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-[2-(dimethylamino)ethyl-methylamino]-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-[2-(dimethylamino)ethyl-methylamino]-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-quinazolin-4-one?
The canonical SMILES for 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-[2-(dimethylamino)ethyl-methylamino]-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-quinazolin-4-one is [H]/N=C/C(=C\N)c1cc(N(C)CCN(C)C)c2nc(C3COc4ccc(OC)cc4C3)[nH]c(=O)c2c1.
What is the InChIKey of 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-[2-(dimethylamino)ethyl-methylamino]-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-quinazolin-4-one?
The InChIKey is INZZIWVWGIVWAO-KYLJZCOXSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-31(2)7-8-32(3)22-12-16(19(13-27)14-28)11-21-24(22)29-25(30-26(21)33)18-9-17-10-20(34-4)5-6-23(17)35-15-18/h5-6,10-14,18,27H,7-9,15,28H2,1-4H3,(H,29,30,33)/b19-14+,27-13+.
What are the key properties of 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-[2-(dimethylamino)ethyl-methylamino]-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-quinazolin-4-one?
6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-[2-(dimethylamino)ethyl-methylamino]-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-quinazolin-4-one has a molecular weight of 476.58 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-8-[2-(dimethylamino)ethyl-methylamino]-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 143996542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).