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

C23H27ClN4O4 — CID 24810297

IUPACN-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC
InChIInChI=1S/C23H27ClN4O4/c1-5-20(30)28(2)18-11-16-21(15(8-9-29)22(18)32-4)26-13-27-23(16)25-12-14-6-7-19(31-3)17(24)10-14/h6-7,10-11,13,29H,5,8-9,12H2,1-4H3,(H,25,26,27)
InChIKeyJVYRZEUKHPHYCW-UHFFFAOYSA-N
MW458.95 g/mol
LogP3.82
Rot. Bonds9

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

N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylpropanamide (PubChem CID 24810297) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylpropanamide
PubChem CID24810297
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC NameN-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC
InChIInChI=1S/C23H27ClN4O4/c1-5-20(30)28(2)18-11-16-21(15(8-9-29)22(18)32-4)26-13-27-23(16)25-12-14-6-7-19(31-3)17(24)10-14/h6-7,10-11,13,29H,5,8-9,12H2,1-4H3,(H,25,26,27)
InChIKeyJVYRZEUKHPHYCW-UHFFFAOYSA-N
XLogP3.82
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
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-methylpropanamide?
The IUPAC name of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylpropanamide (CID 24810297) is N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylpropanamide.
What is the SMILES notation for N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylpropanamide?
The canonical SMILES for N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylpropanamide is CCC(=O)N(C)c1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC.
What is the InChIKey of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylpropanamide?
The InChIKey is JVYRZEUKHPHYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4/c1-5-20(30)28(2)18-11-16-21(15(8-9-29)22(18)32-4)26-13-27-23(16)25-12-14-6-7-19(31-3)17(24)10-14/h6-7,10-11,13,29H,5,8-9,12H2,1-4H3,(H,25,26,27).
What are the key properties of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylpropanamide?
N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylpropanamide has a molecular weight of 458.95 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-methylpropanamide is sourced from PubChem (CID 24810297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).