2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide

C21H28N4O2S — CID 7588060

IUPAC2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)c1
InChIInChI=1S/C21H28N4O2S/c1-15-7-6-8-16(13-15)22-19(26)14-28-20-17-9-4-5-10-18(17)25(21(27)23-20)12-11-24(2)3/h6-8,13H,4-5,9-12,14H2,1-3H3,(H,22,26)
InChIKeyHAEVXMMKQPQKJM-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.72
Rot. Bonds7

About 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide

2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 7588060) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID7588060
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)c1
InChIInChI=1S/C21H28N4O2S/c1-15-7-6-8-16(13-15)22-19(26)14-28-20-17-9-4-5-10-18(17)25(21(27)23-20)12-11-24(2)3/h6-8,13H,4-5,9-12,14H2,1-3H3,(H,22,26)
InChIKeyHAEVXMMKQPQKJM-UHFFFAOYSA-N
XLogP2.72
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 7588060) is 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)c1.
What is the InChIKey of 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is HAEVXMMKQPQKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-15-7-6-8-16(13-15)22-19(26)14-28-20-17-9-4-5-10-18(17)25(21(27)23-20)12-11-24(2)3/h6-8,13H,4-5,9-12,14H2,1-3H3,(H,22,26).
What are the key properties of 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 400.55 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 7588060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).