propyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate

C18H23N3O3S — CID 136778729

IUPACpropyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate
SMILESCCCOC(=O)c1ccc(Nc2nc(CSC(C)C)cc(=O)[nH]2)cc1
InChIInChI=1S/C18H23N3O3S/c1-4-9-24-17(23)13-5-7-14(8-6-13)19-18-20-15(10-16(22)21-18)11-25-12(2)3/h5-8,10,12H,4,9,11H2,1-3H3,(H2,19,20,21,22)
InChIKeyLLDFCFTVRFCFJC-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.72
Rot. Bonds8

About propyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate

propyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate (PubChem CID 136778729) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is propyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate
PubChem CID136778729
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Namepropyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate
SMILESCCCOC(=O)c1ccc(Nc2nc(CSC(C)C)cc(=O)[nH]2)cc1
InChIInChI=1S/C18H23N3O3S/c1-4-9-24-17(23)13-5-7-14(8-6-13)19-18-20-15(10-16(22)21-18)11-25-12(2)3/h5-8,10,12H,4,9,11H2,1-3H3,(H2,19,20,21,22)
InChIKeyLLDFCFTVRFCFJC-UHFFFAOYSA-N
XLogP3.72
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze propyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

butyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate
CID 136779106
propyl 4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
CID 136778726
propyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]benzoate
CID 135749149
2-(4-ethylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136778681
2-(4-anilinoanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136778990
2-methylpropyl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]benzoate
CID 136779179
butyl 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
CID 136779119
2-(3-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136778818
butyl 3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
CID 136779121
propyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate
CID 136778723
N-[4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]acetamide
CID 136778835
2-(2-methoxy-5-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136779075

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate?
The IUPAC name of propyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate (CID 136778729) is propyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for propyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for propyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate is CCCOC(=O)c1ccc(Nc2nc(CSC(C)C)cc(=O)[nH]2)cc1.
What is the InChIKey of propyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate?
The InChIKey is LLDFCFTVRFCFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-4-9-24-17(23)13-5-7-14(8-6-13)19-18-20-15(10-16(22)21-18)11-25-12(2)3/h5-8,10,12H,4,9,11H2,1-3H3,(H2,19,20,21,22).
What are the key properties of propyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate?
propyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate has a molecular weight of 361.47 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 136778729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).