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

C19H25N3O3S — CID 136779106

IUPACbutyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(Nc2nc(CSC(C)C)cc(=O)[nH]2)cc1
InChIInChI=1S/C19H25N3O3S/c1-4-5-10-25-18(24)14-6-8-15(9-7-14)20-19-21-16(11-17(23)22-19)12-26-13(2)3/h6-9,11,13H,4-5,10,12H2,1-3H3,(H2,20,21,22,23)
InChIKeyKEFVWWZHCMMPMU-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.11
Rot. Bonds9

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

butyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate (PubChem CID 136779106) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is butyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate
PubChem CID136779106
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Namebutyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(Nc2nc(CSC(C)C)cc(=O)[nH]2)cc1
InChIInChI=1S/C19H25N3O3S/c1-4-5-10-25-18(24)14-6-8-15(9-7-14)20-19-21-16(11-17(23)22-19)12-26-13(2)3/h6-9,11,13H,4-5,10,12H2,1-3H3,(H2,20,21,22,23)
InChIKeyKEFVWWZHCMMPMU-UHFFFAOYSA-N
XLogP4.11
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

propyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate
CID 136778729
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
butyl 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
CID 136779119
butyl 3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
CID 136779121
2-methylpropyl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]benzoate
CID 136779179
2-(3-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136778818
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
2-(4-ethylanilino)-4-propyl-1H-pyrimidin-6-one
CID 135506181
butyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110431097
butyl 4-[[7,11-bis(4-butoxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate
CID 15983367

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate?
The IUPAC name of butyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate (CID 136779106) is butyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for butyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for butyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate is CCCCOC(=O)c1ccc(Nc2nc(CSC(C)C)cc(=O)[nH]2)cc1.
What is the InChIKey of butyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate?
The InChIKey is KEFVWWZHCMMPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-4-5-10-25-18(24)14-6-8-15(9-7-14)20-19-21-16(11-17(23)22-19)12-26-13(2)3/h6-9,11,13H,4-5,10,12H2,1-3H3,(H2,20,21,22,23).
What are the key properties of butyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate?
butyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate has a molecular weight of 375.49 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 136779106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).