[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate

C18H14N4O4 — CID 155004316

IUPAC[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate
SMILESCOc1cc2ncnc(Nc3ccc4oncc4c3)c2cc1OC(C)=O
InChIInChI=1S/C18H14N4O4/c1-10(23)25-17-6-13-14(7-16(17)24-2)19-9-20-18(13)22-12-3-4-15-11(5-12)8-21-26-15/h3-9H,1-2H3,(H,19,20,22)
InChIKeyRQCRKSACWPBCOE-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.45
Rot. Bonds4

About [4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate

[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate (PubChem CID 155004316) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is [4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate.

Molecular Properties

Compound Name[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate
PubChem CID155004316
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate
SMILESCOc1cc2ncnc(Nc3ccc4oncc4c3)c2cc1OC(C)=O
InChIInChI=1S/C18H14N4O4/c1-10(23)25-17-6-13-14(7-16(17)24-2)19-9-20-18(13)22-12-3-4-15-11(5-12)8-21-26-15/h3-9H,1-2H3,(H,19,20,22)
InChIKeyRQCRKSACWPBCOE-UHFFFAOYSA-N
XLogP3.45
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-ethynyl-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate
CID 45140352
N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenyl]acetamide
CID 90667704
[5-[[6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenyl] acetate
CID 11037387
3-chloro-4-fluoroaniline;[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;methane
CID 160564380
N-(1H-indazol-6-yl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 16876701
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 18770778
[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid
CID 10181663
(4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate
CID 134271543
1,2-benzoxazol-5-amine;4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-ol;[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate;1-[(1S,5R)-3-[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methane;(7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate;phosphanide;phosphorus(2-) monohydride;[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl] 4-methylbenzenesulfonate
CID 158612137
6-[(6,7-dimethoxyquinazolin-4-yl)amino]-N-(4-fluorophenyl)naphthalene-1-carboxamide
CID 59813851
[2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethanone
CID 18967638
tert-butyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 171419898

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate?
The IUPAC name of [4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate (CID 155004316) is [4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate.
What is the SMILES notation for [4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate?
The canonical SMILES for [4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate is COc1cc2ncnc(Nc3ccc4oncc4c3)c2cc1OC(C)=O.
What is the InChIKey of [4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate?
The InChIKey is RQCRKSACWPBCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c1-10(23)25-17-6-13-14(7-16(17)24-2)19-9-20-18(13)22-12-3-4-15-11(5-12)8-21-26-15/h3-9H,1-2H3,(H,19,20,22).
What are the key properties of [4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate?
[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate has a molecular weight of 350.33 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate is sourced from PubChem (CID 155004316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).