methyl 3-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate

C26H24N4O5 — CID 59030756

IUPACmethyl 3-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate
SMILESCNc1nc(-c2cccc(NC(=O)c3cccc(C(=O)OC)c3)c2)c2cc(CO)c(OC)cc2n1
InChIInChI=1S/C26H24N4O5/c1-27-26-29-21-13-22(34-2)18(14-31)12-20(21)23(30-26)15-6-5-9-19(11-15)28-24(32)16-7-4-8-17(10-16)25(33)35-3/h4-13,31H,14H2,1-3H3,(H,28,32)(H,27,29,30)
InChIKeyPTZZMVRDFFACFZ-UHFFFAOYSA-N
MW472.50 g/mol
LogP3.88
Rot. Bonds7

About methyl 3-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate

methyl 3-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate (PubChem CID 59030756) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is methyl 3-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate
PubChem CID59030756
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Namemethyl 3-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate
SMILESCNc1nc(-c2cccc(NC(=O)c3cccc(C(=O)OC)c3)c2)c2cc(CO)c(OC)cc2n1
InChIInChI=1S/C26H24N4O5/c1-27-26-29-21-13-22(34-2)18(14-31)12-20(21)23(30-26)15-6-5-9-19(11-15)28-24(32)16-7-4-8-17(10-16)25(33)35-3/h4-13,31H,14H2,1-3H3,(H,28,32)(H,27,29,30)
InChIKeyPTZZMVRDFFACFZ-UHFFFAOYSA-N
XLogP3.88
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate with MolForge

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Related Compounds

4-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoic acid;hydrochloride
CID 162161299
3-N-[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]-1-N-ethylbenzene-1,3-dicarboxamide
CID 66646442
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
acetic acid;2-[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]-1-phenylethanone
CID 123882053
3-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]-2-ethylphenyl]carbamoyl]benzoic acid
CID 141261290
methyl 3-[(4-methoxy-3-phenylbenzoyl)amino]benzoate
CID 110424178
methyl 4-[[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]carbamoyl]benzoate
CID 19081644
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
methyl 3-[[3-(chloromethyl)benzoyl]amino]benzoate
CID 43346811
methyl 3-(naphthalen-2-ylcarbamoyl)benzoate
CID 17232043
methyl 3-[[3-(2-methoxyethylcarbamoyl)benzoyl]amino]benzoate
CID 109052619

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate (CID 59030756) is methyl 3-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate is CNc1nc(-c2cccc(NC(=O)c3cccc(C(=O)OC)c3)c2)c2cc(CO)c(OC)cc2n1.
What is the InChIKey of methyl 3-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate?
The InChIKey is PTZZMVRDFFACFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-27-26-29-21-13-22(34-2)18(14-31)12-20(21)23(30-26)15-6-5-9-19(11-15)28-24(32)16-7-4-8-17(10-16)25(33)35-3/h4-13,31H,14H2,1-3H3,(H,28,32)(H,27,29,30).
What are the key properties of methyl 3-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate?
methyl 3-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate has a molecular weight of 472.50 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 59030756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).