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

C21H23ClN4O5 — CID 24810296

IUPACmethyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]carbamate
SMILESCOC(=O)Nc1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC
InChIInChI=1S/C21H23ClN4O5/c1-29-17-5-4-12(8-15(17)22)10-23-20-14-9-16(26-21(28)31-3)19(30-2)13(6-7-27)18(14)24-11-25-20/h4-5,8-9,11,27H,6-7,10H2,1-3H3,(H,26,28)(H,23,24,25)
InChIKeyGOALVSVFDUWXLQ-UHFFFAOYSA-N
MW446.89 g/mol
LogP3.63
Rot. Bonds8

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

methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]carbamate (PubChem CID 24810296) has the molecular formula C21H23ClN4O5 and a molecular weight of 446.89 g/mol. Its IUPAC name is methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]carbamate
PubChem CID24810296
Molecular FormulaC21H23ClN4O5
Molecular Weight446.89 g/mol
Exact Mass446.14
IUPAC Namemethyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]carbamate
SMILESCOC(=O)Nc1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC
InChIInChI=1S/C21H23ClN4O5/c1-29-17-5-4-12(8-15(17)22)10-23-20-14-9-16(26-21(28)31-3)19(30-2)13(6-7-27)18(14)24-11-25-20/h4-5,8-9,11,27H,6-7,10H2,1-3H3,(H,26,28)(H,23,24,25)
InChIKeyGOALVSVFDUWXLQ-UHFFFAOYSA-N
XLogP3.63
TPSA114.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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]carbamate?
The IUPAC name of methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]carbamate (CID 24810296) is methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]carbamate.
What is the SMILES notation for methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]carbamate?
The canonical SMILES for methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]carbamate is COC(=O)Nc1cc2c(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]carbamate?
The InChIKey is GOALVSVFDUWXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O5/c1-29-17-5-4-12(8-15(17)22)10-23-20-14-9-16(26-21(28)31-3)19(30-2)13(6-7-27)18(14)24-11-25-20/h4-5,8-9,11,27H,6-7,10H2,1-3H3,(H,26,28)(H,23,24,25).
What are the key properties of methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]carbamate?
methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]carbamate has a molecular weight of 446.89 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 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]carbamate is sourced from PubChem (CID 24810296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).