1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methylphenyl]-3,3-dimethylbutane-1,2-dione

C23H25N3O4 — CID 170967416

IUPAC1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methylphenyl]-3,3-dimethylbutane-1,2-dione
SMILESCOc1cc2ncnc(Nc3ccc(C(=O)C(=O)C(C)(C)C)cc3C)c2cc1OC
InChIInChI=1S/C23H25N3O4/c1-13-9-14(20(27)21(28)23(2,3)4)7-8-16(13)26-22-15-10-18(29-5)19(30-6)11-17(15)24-12-25-22/h7-12H,1-6H3,(H,24,25,26)
InChIKeyKEUMMMAXAFXHBT-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.50
Rot. Bonds6

About 1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methylphenyl]-3,3-dimethylbutane-1,2-dione

1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methylphenyl]-3,3-dimethylbutane-1,2-dione (PubChem CID 170967416) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methylphenyl]-3,3-dimethylbutane-1,2-dione.

Molecular Properties

Compound Name1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methylphenyl]-3,3-dimethylbutane-1,2-dione
PubChem CID170967416
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methylphenyl]-3,3-dimethylbutane-1,2-dione
SMILESCOc1cc2ncnc(Nc3ccc(C(=O)C(=O)C(C)(C)C)cc3C)c2cc1OC
InChIInChI=1S/C23H25N3O4/c1-13-9-14(20(27)21(28)23(2,3)4)7-8-16(13)26-22-15-10-18(29-5)19(30-6)11-17(15)24-12-25-22/h7-12H,1-6H3,(H,24,25,26)
InChIKeyKEUMMMAXAFXHBT-UHFFFAOYSA-N
XLogP4.50
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethoxy-N-(2-methyl-4-propan-2-ylphenyl)quinazolin-4-amine;ethane
CID 170967439
N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenyl]acetamide
CID 90667704
(4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate
CID 134271543
N-(6,7-dimethoxyquinazolin-4-yl)-2,2-dimethylpropanamide
CID 155236083
propan-2-yl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenyl]carbamate
CID 56954133
[4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate
CID 173197249
N-(2,4-dibromophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 22172651
N-[4-(3-chlorophenoxy)-2-methylphenyl]-6,7-dimethoxyquinazolin-4-amine
CID 122628743
4-[(6,7-dimethoxyquinazolin-4-yl)amino]naphthalen-1-ol
CID 23382229
4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid
CID 69053494
tert-butyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 171419898
5-tert-butyl-3-[(6,7-dimethoxyquinazolin-4-yl)amino]selenophene-2-carboxamide
CID 86698279

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methylphenyl]-3,3-dimethylbutane-1,2-dione?
The IUPAC name of 1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methylphenyl]-3,3-dimethylbutane-1,2-dione (CID 170967416) is 1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methylphenyl]-3,3-dimethylbutane-1,2-dione.
What is the SMILES notation for 1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methylphenyl]-3,3-dimethylbutane-1,2-dione?
The canonical SMILES for 1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methylphenyl]-3,3-dimethylbutane-1,2-dione is COc1cc2ncnc(Nc3ccc(C(=O)C(=O)C(C)(C)C)cc3C)c2cc1OC.
What is the InChIKey of 1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methylphenyl]-3,3-dimethylbutane-1,2-dione?
The InChIKey is KEUMMMAXAFXHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-13-9-14(20(27)21(28)23(2,3)4)7-8-16(13)26-22-15-10-18(29-5)19(30-6)11-17(15)24-12-25-22/h7-12H,1-6H3,(H,24,25,26).
What are the key properties of 1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methylphenyl]-3,3-dimethylbutane-1,2-dione?
1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methylphenyl]-3,3-dimethylbutane-1,2-dione has a molecular weight of 407.47 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methylphenyl]-3,3-dimethylbutane-1,2-dione is sourced from PubChem (CID 170967416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).