2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(oxolan-2-ylmethyl)acetamide

C22H22ClN3O4 — CID 46925423

IUPAC2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21)NCC1CCCO1
InChIInChI=1S/C22H22ClN3O4/c23-16-9-7-15(8-10-16)13-26-21(28)18-5-1-2-6-19(18)25(22(26)29)14-20(27)24-12-17-4-3-11-30-17/h1-2,5-10,17H,3-4,11-14H2,(H,24,27)
InChIKeyPNVQJEJVPVBEHO-UHFFFAOYSA-N
MW427.89 g/mol
LogP2.16
Rot. Bonds6

About 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 46925423) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID46925423
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21)NCC1CCCO1
InChIInChI=1S/C22H22ClN3O4/c23-16-9-7-15(8-10-16)13-26-21(28)18-5-1-2-6-19(18)25(22(26)29)14-20(27)24-12-17-4-3-11-30-17/h1-2,5-10,17H,3-4,11-14H2,(H,24,27)
InChIKeyPNVQJEJVPVBEHO-UHFFFAOYSA-N
XLogP2.16
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide
CID 22429719
2-[7-chloro-3-(furan-2-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 3525347
2-[2,4-dioxo-3-(oxolan-2-ylmethyl)quinazolin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 110278215
2-(6-benzyl-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 95098159
2-[4-[1-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide
CID 12005191
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 6486383
N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
CID 46247428
2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 17033154
2-(3-cyano-2-methylindol-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 668670
2-[4-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98194277
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 46925484
1,3-bis[(4-chlorophenyl)methyl]quinazoline-2,4-dione
CID 1241199

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 46925423) is 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(oxolan-2-ylmethyl)acetamide is O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21)NCC1CCCO1.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is PNVQJEJVPVBEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c23-16-9-7-15(8-10-16)13-26-21(28)18-5-1-2-6-19(18)25(22(26)29)14-20(27)24-12-17-4-3-11-30-17/h1-2,5-10,17H,3-4,11-14H2,(H,24,27).
What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 427.89 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 46925423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).