acetic acid;2-[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]-1-phenylethanone

C27H27N3O5 — CID 123882053

IUPACacetic acid;2-[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]-1-phenylethanone
SMILESCC(=O)O.CNc1nc(-c2cccc(CC(=O)c3ccccc3)c2)c2cc(OC)c(OC)cc2n1
InChIInChI=1S/C25H23N3O3.C2H4O2/c1-26-25-27-20-15-23(31-3)22(30-2)14-19(20)24(28-25)18-11-7-8-16(12-18)13-21(29)17-9-5-4-6-10-17;1-2(3)4/h4-12,14-15H,13H2,1-3H3,(H,26,27,28);1H3,(H,3,4)
InChIKeyUGOSYCZRPUMLKA-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.87
Rot. Bonds7

About acetic acid;2-[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]-1-phenylethanone

acetic acid;2-[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]-1-phenylethanone (PubChem CID 123882053) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is acetic acid;2-[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]-1-phenylethanone.

Molecular Properties

Compound Nameacetic acid;2-[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]-1-phenylethanone
PubChem CID123882053
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Nameacetic acid;2-[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]-1-phenylethanone
SMILESCC(=O)O.CNc1nc(-c2cccc(CC(=O)c3ccccc3)c2)c2cc(OC)c(OC)cc2n1
InChIInChI=1S/C25H23N3O3.C2H4O2/c1-26-25-27-20-15-23(31-3)22(30-2)14-19(20)24(28-25)18-11-7-8-16(12-18)13-21(29)17-9-5-4-6-10-17;1-2(3)4/h4-12,14-15H,13H2,1-3H3,(H,26,27,28);1H3,(H,3,4)
InChIKeyUGOSYCZRPUMLKA-UHFFFAOYSA-N
XLogP4.87
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]-3-phenylurea
CID 22663120
4-(3-aminophenyl)-6,7-dimethoxy-N-methylquinazolin-2-amine
CID 15540531
3-N-[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]-1-N-ethylbenzene-1,3-dicarboxamide
CID 66646442
4-[3-[benzyl(propyl)amino]phenyl]-6,7-dimethoxy-N-methylquinazolin-2-amine
CID 22663143
methyl 3-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate
CID 59030756
4-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoic acid;hydrochloride
CID 162161299
ethyl 4-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate
CID 24758429
1-N-[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]-4-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 66646483
3-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]-2-ethylphenyl]carbamoyl]benzoic acid
CID 141261290
methyl 2-[4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinazolin-2-yl]acetate
CID 21224072
2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-phenylethanone
CID 15993638
N-cyclopropyl-6,7-dimethoxy-4-(3-nitrosophenyl)quinazolin-2-amine
CID 149469877

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]-1-phenylethanone?
The IUPAC name of acetic acid;2-[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]-1-phenylethanone (CID 123882053) is acetic acid;2-[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]-1-phenylethanone.
What is the SMILES notation for acetic acid;2-[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]-1-phenylethanone?
The canonical SMILES for acetic acid;2-[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]-1-phenylethanone is CC(=O)O.CNc1nc(-c2cccc(CC(=O)c3ccccc3)c2)c2cc(OC)c(OC)cc2n1.
What is the InChIKey of acetic acid;2-[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]-1-phenylethanone?
The InChIKey is UGOSYCZRPUMLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3.C2H4O2/c1-26-25-27-20-15-23(31-3)22(30-2)14-19(20)24(28-25)18-11-7-8-16(12-18)13-21(29)17-9-5-4-6-10-17;1-2(3)4/h4-12,14-15H,13H2,1-3H3,(H,26,27,28);1H3,(H,3,4).
What are the key properties of acetic acid;2-[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]-1-phenylethanone?
acetic acid;2-[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]-1-phenylethanone has a molecular weight of 473.53 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]-1-phenylethanone is sourced from PubChem (CID 123882053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).