methyl 2-[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate

C18H21N3O4S — CID 136684826

IUPACmethyl 2-[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)Sc1nc(C(C)C)cc(=O)[nH]1
InChIInChI=1S/C18H21N3O4S/c1-10(2)14-9-15(22)21-18(20-14)26-11(3)16(23)19-13-8-6-5-7-12(13)17(24)25-4/h5-11H,1-4H3,(H,19,23)(H,20,21,22)
InChIKeyUTCXRQMDPVZYCE-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.80
Rot. Bonds6

About methyl 2-[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate

methyl 2-[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate (PubChem CID 136684826) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is methyl 2-[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
PubChem CID136684826
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Namemethyl 2-[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)Sc1nc(C(C)C)cc(=O)[nH]1
InChIInChI=1S/C18H21N3O4S/c1-10(2)14-9-15(22)21-18(20-14)26-11(3)16(23)19-13-8-6-5-7-12(13)17(24)25-4/h5-11H,1-4H3,(H,19,23)(H,20,21,22)
InChIKeyUTCXRQMDPVZYCE-UHFFFAOYSA-N
XLogP2.80
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 110379512
ethyl 2-[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136685506
methyl 2-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate
CID 136687593
(2R)-N-(2-methoxyphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552392
ethyl 2-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate
CID 136687469
2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide
CID 6501404
methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135780874
2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 136684699
N-(2-fluorophenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136684882
(2R)-N-(2-cyanophenyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7450263
(2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 135853442
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 135459282

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate?
The IUPAC name of methyl 2-[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate (CID 136684826) is methyl 2-[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate.
What is the SMILES notation for methyl 2-[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate?
The canonical SMILES for methyl 2-[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)C(C)Sc1nc(C(C)C)cc(=O)[nH]1.
What is the InChIKey of methyl 2-[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate?
The InChIKey is UTCXRQMDPVZYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-10(2)14-9-15(22)21-18(20-14)26-11(3)16(23)19-13-8-6-5-7-12(13)17(24)25-4/h5-11H,1-4H3,(H,19,23)(H,20,21,22).
What are the key properties of methyl 2-[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate?
methyl 2-[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate has a molecular weight of 375.45 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate is sourced from PubChem (CID 136684826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).