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

C21H23ClN4O4 — CID 24810103

IUPACN-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]acetamide
SMILESCOc1ccc(CNc2ncnc3c(CCO)c(OC)c(NC(C)=O)cc23)cc1Cl
InChIInChI=1S/C21H23ClN4O4/c1-12(28)26-17-9-15-19(14(6-7-27)20(17)30-3)24-11-25-21(15)23-10-13-4-5-18(29-2)16(22)8-13/h4-5,8-9,11,27H,6-7,10H2,1-3H3,(H,26,28)(H,23,24,25)
InChIKeyYZMXAIKXCRWLSJ-UHFFFAOYSA-N
MW430.89 g/mol
LogP3.41
Rot. Bonds8

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

N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]acetamide (PubChem CID 24810103) has the molecular formula C21H23ClN4O4 and a molecular weight of 430.89 g/mol. Its IUPAC name is N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]acetamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]acetamide
PubChem CID24810103
Molecular FormulaC21H23ClN4O4
Molecular Weight430.89 g/mol
Exact Mass430.14
IUPAC NameN-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]acetamide
SMILESCOc1ccc(CNc2ncnc3c(CCO)c(OC)c(NC(C)=O)cc23)cc1Cl
InChIInChI=1S/C21H23ClN4O4/c1-12(28)26-17-9-15-19(14(6-7-27)20(17)30-3)24-11-25-21(15)23-10-13-4-5-18(29-2)16(22)8-13/h4-5,8-9,11,27H,6-7,10H2,1-3H3,(H,26,28)(H,23,24,25)
InChIKeyYZMXAIKXCRWLSJ-UHFFFAOYSA-N
XLogP3.41
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]acetamide?
The IUPAC name of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]acetamide (CID 24810103) is N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]acetamide.
What is the SMILES notation for N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]acetamide?
The canonical SMILES for N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]acetamide is COc1ccc(CNc2ncnc3c(CCO)c(OC)c(NC(C)=O)cc23)cc1Cl.
What is the InChIKey of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]acetamide?
The InChIKey is YZMXAIKXCRWLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4/c1-12(28)26-17-9-15-19(14(6-7-27)20(17)30-3)24-11-25-21(15)23-10-13-4-5-18(29-2)16(22)8-13/h4-5,8-9,11,27H,6-7,10H2,1-3H3,(H,26,28)(H,23,24,25).
What are the key properties of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]acetamide?
N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]acetamide has a molecular weight of 430.89 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]acetamide is sourced from PubChem (CID 24810103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).