3-(4-chlorophenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide

C20H22ClN3O3 — CID 5084603

IUPAC3-(4-chlorophenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide
SMILESCC(C)CCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O3/c1-13(2)11-12-22-18(25)20(27)16-5-3-4-6-17(16)23-19(26)24(20)15-9-7-14(21)8-10-15/h3-10,13,27H,11-12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyRZULWCRDMSWMEP-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.70
Rot. Bonds5

About 3-(4-chlorophenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide

3-(4-chlorophenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 5084603) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide
PubChem CID5084603
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name3-(4-chlorophenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide
SMILESCC(C)CCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O3/c1-13(2)11-12-22-18(25)20(27)16-5-3-4-6-17(16)23-19(26)24(20)15-9-7-14(21)8-10-15/h3-10,13,27H,11-12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyRZULWCRDMSWMEP-UHFFFAOYSA-N
XLogP3.70
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide (CID 5084603) is 3-(4-chlorophenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide is CC(C)CCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide?
The InChIKey is RZULWCRDMSWMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-13(2)11-12-22-18(25)20(27)16-5-3-4-6-17(16)23-19(26)24(20)15-9-7-14(21)8-10-15/h3-10,13,27H,11-12H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 3-(4-chlorophenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide?
3-(4-chlorophenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 387.87 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-hydroxy-N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 5084603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).