(3,4,5-trimethoxyphenyl) 2,4-diaminoquinazoline-6-carboxylate

C18H18N4O5 — CID 69175927

IUPAC(3,4,5-trimethoxyphenyl) 2,4-diaminoquinazoline-6-carboxylate
SMILESCOc1cc(OC(=O)c2ccc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIInChI=1S/C18H18N4O5/c1-24-13-7-10(8-14(25-2)15(13)26-3)27-17(23)9-4-5-12-11(6-9)16(19)22-18(20)21-12/h4-8H,1-3H3,(H4,19,20,21,22)
InChIKeyMDQUCQMVMRWLLX-UHFFFAOYSA-N
MW370.37 g/mol
LogP2.04
Rot. Bonds5

About (3,4,5-trimethoxyphenyl) 2,4-diaminoquinazoline-6-carboxylate

(3,4,5-trimethoxyphenyl) 2,4-diaminoquinazoline-6-carboxylate (PubChem CID 69175927) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl) 2,4-diaminoquinazoline-6-carboxylate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl) 2,4-diaminoquinazoline-6-carboxylate
PubChem CID69175927
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name(3,4,5-trimethoxyphenyl) 2,4-diaminoquinazoline-6-carboxylate
SMILESCOc1cc(OC(=O)c2ccc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIInChI=1S/C18H18N4O5/c1-24-13-7-10(8-14(25-2)15(13)26-3)27-17(23)9-4-5-12-11(6-9)16(19)22-18(20)21-12/h4-8H,1-3H3,(H4,19,20,21,22)
InChIKeyMDQUCQMVMRWLLX-UHFFFAOYSA-N
XLogP2.04
TPSA131.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-diaminoquinazolin-6-yl)-3,4,5-trimethoxybenzamide
CID 56690013
(2-methylsulfanylphenyl) 2,4-diaminoquinazoline-6-carboxylate
CID 25142547
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
(3,4-dimethoxy-5-methylphenyl) benzoate
CID 71511932
(4-benzoylphenyl) 3,4,5-trimethoxybenzoate
CID 2678942
2-(2,4-diaminoquinazolin-6-yl)-3,5-dimethoxy-4-methylbenzoic acid
CID 87723952
ethyl 4-methoxy-2-methylquinoline-6-carboxylate
CID 23877743
(3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate
CID 8840220
benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate
CID 118058749
naphthalen-2-yl 3,4,5-trimethoxybenzoate
CID 962053
3-[4-[(2,4-diaminoquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]propanoic acid;dihydrochloride
CID 134114923
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl) 2,4-diaminoquinazoline-6-carboxylate?
The IUPAC name of (3,4,5-trimethoxyphenyl) 2,4-diaminoquinazoline-6-carboxylate (CID 69175927) is (3,4,5-trimethoxyphenyl) 2,4-diaminoquinazoline-6-carboxylate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl) 2,4-diaminoquinazoline-6-carboxylate?
The canonical SMILES for (3,4,5-trimethoxyphenyl) 2,4-diaminoquinazoline-6-carboxylate is COc1cc(OC(=O)c2ccc3nc(N)nc(N)c3c2)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl) 2,4-diaminoquinazoline-6-carboxylate?
The InChIKey is MDQUCQMVMRWLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-24-13-7-10(8-14(25-2)15(13)26-3)27-17(23)9-4-5-12-11(6-9)16(19)22-18(20)21-12/h4-8H,1-3H3,(H4,19,20,21,22).
What are the key properties of (3,4,5-trimethoxyphenyl) 2,4-diaminoquinazoline-6-carboxylate?
(3,4,5-trimethoxyphenyl) 2,4-diaminoquinazoline-6-carboxylate has a molecular weight of 370.37 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl) 2,4-diaminoquinazoline-6-carboxylate is sourced from PubChem (CID 69175927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).