3,5-dichloro-N-[3-(3,3-dimethylbutyl)-4-oxoquinazolin-5-yl]-4-hydroxybenzamide

C21H21Cl2N3O3 — CID 163301021

IUPAC3,5-dichloro-N-[3-(3,3-dimethylbutyl)-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
SMILESCC(C)(C)CCn1cnc2cccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c1=O
InChIInChI=1S/C21H21Cl2N3O3/c1-21(2,3)7-8-26-11-24-15-5-4-6-16(17(15)20(26)29)25-19(28)12-9-13(22)18(27)14(23)10-12/h4-6,9-11,27H,7-8H2,1-3H3,(H,25,28)
InChIKeyPZTXCPRHVMFMTL-UHFFFAOYSA-N
MW434.32 g/mol
LogP5.10
Rot. Bonds4

About 3,5-dichloro-N-[3-(3,3-dimethylbutyl)-4-oxoquinazolin-5-yl]-4-hydroxybenzamide

3,5-dichloro-N-[3-(3,3-dimethylbutyl)-4-oxoquinazolin-5-yl]-4-hydroxybenzamide (PubChem CID 163301021) has the molecular formula C21H21Cl2N3O3 and a molecular weight of 434.32 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-(3,3-dimethylbutyl)-4-oxoquinazolin-5-yl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[3-(3,3-dimethylbutyl)-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
PubChem CID163301021
Molecular FormulaC21H21Cl2N3O3
Molecular Weight434.32 g/mol
Exact Mass433.10
IUPAC Name3,5-dichloro-N-[3-(3,3-dimethylbutyl)-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
SMILESCC(C)(C)CCn1cnc2cccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c1=O
InChIInChI=1S/C21H21Cl2N3O3/c1-21(2,3)7-8-26-11-24-15-5-4-6-16(17(15)20(26)29)25-19(28)12-9-13(22)18(27)14(23)10-12/h4-6,9-11,27H,7-8H2,1-3H3,(H,25,28)
InChIKeyPZTXCPRHVMFMTL-UHFFFAOYSA-N
XLogP5.10
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.32
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-(3,3-dimethylbutyl)-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The IUPAC name of 3,5-dichloro-N-[3-(3,3-dimethylbutyl)-4-oxoquinazolin-5-yl]-4-hydroxybenzamide (CID 163301021) is 3,5-dichloro-N-[3-(3,3-dimethylbutyl)-4-oxoquinazolin-5-yl]-4-hydroxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[3-(3,3-dimethylbutyl)-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[3-(3,3-dimethylbutyl)-4-oxoquinazolin-5-yl]-4-hydroxybenzamide is CC(C)(C)CCn1cnc2cccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c1=O.
What is the InChIKey of 3,5-dichloro-N-[3-(3,3-dimethylbutyl)-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The InChIKey is PZTXCPRHVMFMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O3/c1-21(2,3)7-8-26-11-24-15-5-4-6-16(17(15)20(26)29)25-19(28)12-9-13(22)18(27)14(23)10-12/h4-6,9-11,27H,7-8H2,1-3H3,(H,25,28).
What are the key properties of 3,5-dichloro-N-[3-(3,3-dimethylbutyl)-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
3,5-dichloro-N-[3-(3,3-dimethylbutyl)-4-oxoquinazolin-5-yl]-4-hydroxybenzamide has a molecular weight of 434.32 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[3-(3,3-dimethylbutyl)-4-oxoquinazolin-5-yl]-4-hydroxybenzamide is sourced from PubChem (CID 163301021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).