2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide

C23H21N5O2S — CID 55475510

IUPAC2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide
SMILESCc1cc(C)cc(-n2c(SC(C)C(=O)Nc3ncccn3)nc3ccccc3c2=O)c1
InChIInChI=1S/C23H21N5O2S/c1-14-11-15(2)13-17(12-14)28-21(30)18-7-4-5-8-19(18)26-23(28)31-16(3)20(29)27-22-24-9-6-10-25-22/h4-13,16H,1-3H3,(H,24,25,27,29)
InChIKeyOMKFEXDUUBGGPV-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.91
Rot. Bonds5

About 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide

2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide (PubChem CID 55475510) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound Name2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide
PubChem CID55475510
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide
SMILESCc1cc(C)cc(-n2c(SC(C)C(=O)Nc3ncccn3)nc3ccccc3c2=O)c1
InChIInChI=1S/C23H21N5O2S/c1-14-11-15(2)13-17(12-14)28-21(30)18-7-4-5-8-19(18)26-23(28)31-16(3)20(29)27-22-24-9-6-10-25-22/h4-13,16H,1-3H3,(H,24,25,27,29)
InChIKeyOMKFEXDUUBGGPV-UHFFFAOYSA-N
XLogP3.91
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 16532841
(2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41467449
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)propanamide
CID 60594778
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 16531959
N-(2,5-dimethylphenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23743285
(2R)-N-(4-acetamidophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41498459
N-(4-ethoxyphenyl)-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2944560
3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one
CID 46618478
N-(2,4-dichlorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 4282090
N-naphthalen-1-yl-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23970506
2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide
CID 55494302

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide?
The IUPAC name of 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide (CID 55475510) is 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide.
What is the SMILES notation for 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide?
The canonical SMILES for 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide is Cc1cc(C)cc(-n2c(SC(C)C(=O)Nc3ncccn3)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide?
The InChIKey is OMKFEXDUUBGGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-14-11-15(2)13-17(12-14)28-21(30)18-7-4-5-8-19(18)26-23(28)31-16(3)20(29)27-22-24-9-6-10-25-22/h4-13,16H,1-3H3,(H,24,25,27,29).
What are the key properties of 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide?
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide has a molecular weight of 431.52 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 55475510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).