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

C23H29ClN4O8S — CID 53235210

IUPACmethanesulfonic acid;methyl 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.CS(=O)(=O)O
InChIInChI=1S/C22H25ClN4O5.CH4O3S/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;1-5(2,3)4/h5-6,9-10,12,28H,7-8,11H2,1-4H3,(H,24,25,26);1H3,(H,2,3,4)
InChIKeyUZNYTEMKPNWIBX-UHFFFAOYSA-N
MW557.03 g/mol
LogP3.15
Rot. Bonds8

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

methanesulfonic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate (PubChem CID 53235210) has the molecular formula C23H29ClN4O8S and a molecular weight of 557.03 g/mol. Its IUPAC name is methanesulfonic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethanesulfonic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate
PubChem CID53235210
Molecular FormulaC23H29ClN4O8S
Molecular Weight557.03 g/mol
Exact Mass556.14
IUPAC Namemethanesulfonic acid;methyl 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.CS(=O)(=O)O
InChIInChI=1S/C22H25ClN4O5.CH4O3S/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;1-5(2,3)4/h5-6,9-10,12,28H,7-8,11H2,1-4H3,(H,24,25,26);1H3,(H,2,3,4)
InChIKeyUZNYTEMKPNWIBX-UHFFFAOYSA-N
XLogP3.15
TPSA160.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.03
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate?
The IUPAC name of methanesulfonic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate (CID 53235210) is methanesulfonic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate.
What is the SMILES notation for methanesulfonic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate?
The canonical SMILES for methanesulfonic acid;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.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate?
The InChIKey is UZNYTEMKPNWIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O5.CH4O3S/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;1-5(2,3)4/h5-6,9-10,12,28H,7-8,11H2,1-4H3,(H,24,25,26);1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate?
methanesulfonic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate has a molecular weight of 557.03 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate is sourced from PubChem (CID 53235210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).