methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate

C18H22N4O4S — CID 112897632

IUPACmethyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate
SMILESCCN(c1ccnc(Nc2cccc(C(=O)OC)c2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N4O4S/c1-3-22(15-8-10-27(24,25)12-15)16-7-9-19-18(21-16)20-14-6-4-5-13(11-14)17(23)26-2/h4-7,9,11,15H,3,8,10,12H2,1-2H3,(H,19,20,21)
InChIKeyBPEBUMCYSGRVAO-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.02
Rot. Bonds6

About methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate

methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate (PubChem CID 112897632) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate
PubChem CID112897632
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Namemethyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate
SMILESCCN(c1ccnc(Nc2cccc(C(=O)OC)c2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N4O4S/c1-3-22(15-8-10-27(24,25)12-15)16-7-9-19-18(21-16)20-14-6-4-5-13(11-14)17(23)26-2/h4-7,9,11,15H,3,8,10,12H2,1-2H3,(H,19,20,21)
InChIKeyBPEBUMCYSGRVAO-UHFFFAOYSA-N
XLogP2.02
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

2-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897606
3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112897642
2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897612
methyl 3-[[4-(N-ethylanilino)pyrimidin-2-yl]amino]benzoate
CID 112902928
methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoate
CID 112896229
4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 112896117
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112882155
methyl 3-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109309271
methyl 3-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989837
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112897622
2-N-(2-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897601
methyl 3-[[4-[butyl(methyl)amino]pyrimidin-2-yl]amino]benzoate
CID 112900626

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate (CID 112897632) is methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate is CCN(c1ccnc(Nc2cccc(C(=O)OC)c2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate?
The InChIKey is BPEBUMCYSGRVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-3-22(15-8-10-27(24,25)12-15)16-7-9-19-18(21-16)20-14-6-4-5-13(11-14)17(23)26-2/h4-7,9,11,15H,3,8,10,12H2,1-2H3,(H,19,20,21).
What are the key properties of methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate?
methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate has a molecular weight of 390.47 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112897632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).