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

C24H27ClN4O4 — CID 24810438

IUPACN-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcyclopropanecarboxamide
SMILESCOc1ccc(CNc2ncnc3c(CCO)c(OC)c(N(C)C(=O)C4CC4)cc23)cc1Cl
InChIInChI=1S/C24H27ClN4O4/c1-29(24(31)15-5-6-15)19-11-17-21(16(8-9-30)22(19)33-3)27-13-28-23(17)26-12-14-4-7-20(32-2)18(25)10-14/h4,7,10-11,13,15,30H,5-6,8-9,12H2,1-3H3,(H,26,27,28)
InChIKeySCCDLMZULFWSNO-UHFFFAOYSA-N
MW470.96 g/mol
LogP3.82
Rot. Bonds9

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

N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcyclopropanecarboxamide (PubChem CID 24810438) has the molecular formula C24H27ClN4O4 and a molecular weight of 470.96 g/mol. Its IUPAC name is N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcyclopropanecarboxamide
PubChem CID24810438
Molecular FormulaC24H27ClN4O4
Molecular Weight470.96 g/mol
Exact Mass470.17
IUPAC NameN-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcyclopropanecarboxamide
SMILESCOc1ccc(CNc2ncnc3c(CCO)c(OC)c(N(C)C(=O)C4CC4)cc23)cc1Cl
InChIInChI=1S/C24H27ClN4O4/c1-29(24(31)15-5-6-15)19-11-17-21(16(8-9-30)22(19)33-3)27-13-28-23(17)26-12-14-4-7-20(32-2)18(25)10-14/h4,7,10-11,13,15,30H,5-6,8-9,12H2,1-3H3,(H,26,27,28)
InChIKeySCCDLMZULFWSNO-UHFFFAOYSA-N
XLogP3.82
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 53.82
H-Bond Donors ≤ 52
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]-N-methylcyclopropanecarboxamide?
The IUPAC name of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcyclopropanecarboxamide (CID 24810438) is N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcyclopropanecarboxamide.
What is the SMILES notation for N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcyclopropanecarboxamide?
The canonical SMILES for N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcyclopropanecarboxamide is COc1ccc(CNc2ncnc3c(CCO)c(OC)c(N(C)C(=O)C4CC4)cc23)cc1Cl.
What is the InChIKey of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcyclopropanecarboxamide?
The InChIKey is SCCDLMZULFWSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4/c1-29(24(31)15-5-6-15)19-11-17-21(16(8-9-30)22(19)33-3)27-13-28-23(17)26-12-14-4-7-20(32-2)18(25)10-14/h4,7,10-11,13,15,30H,5-6,8-9,12H2,1-3H3,(H,26,27,28).
What are the key properties of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcyclopropanecarboxamide?
N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcyclopropanecarboxamide has a molecular weight of 470.96 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 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]-N-methylcyclopropanecarboxamide is sourced from PubChem (CID 24810438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).