methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate

C22H25ClN4O5 — CID 24810298

IUPACmethyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC
InChIInChI=1S/C22H25ClN4O5/c1-27(22(29)32-4)17-10-15-19(14(7-8-28)20(17)31-3)25-12-26-21(15)24-11-13-5-6-18(30-2)16(23)9-13/h5-6,9-10,12,28H,7-8,11H2,1-4H3,(H,24,25,26)
InChIKeyHHYZCHIATOFILW-UHFFFAOYSA-N
MW460.92 g/mol
LogP3.65
Rot. Bonds8

About methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate

methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate (PubChem CID 24810298) has the molecular formula C22H25ClN4O5 and a molecular weight of 460.92 g/mol. Its IUPAC name is methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate
PubChem CID24810298
Molecular FormulaC22H25ClN4O5
Molecular Weight460.92 g/mol
Exact Mass460.15
IUPAC Namemethyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC
InChIInChI=1S/C22H25ClN4O5/c1-27(22(29)32-4)17-10-15-19(14(7-8-28)20(17)31-3)25-12-26-21(15)24-11-13-5-6-18(30-2)16(23)9-13/h5-6,9-10,12,28H,7-8,11H2,1-4H3,(H,24,25,26)
InChIKeyHHYZCHIATOFILW-UHFFFAOYSA-N
XLogP3.65
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate (CID 24810298) is methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate is COC(=O)N(C)c1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC.
What is the InChIKey of methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate?
The InChIKey is HHYZCHIATOFILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O5/c1-27(22(29)32-4)17-10-15-19(14(7-8-28)20(17)31-3)25-12-26-21(15)24-11-13-5-6-18(30-2)16(23)9-13/h5-6,9-10,12,28H,7-8,11H2,1-4H3,(H,24,25,26).
What are the key properties of methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate?
methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate has a molecular weight of 460.92 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate is sourced from PubChem (CID 24810298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).