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

C16H18N4O4S — CID 112896017

IUPACmethyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccnc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H18N4O4S/c1-24-15(21)12-4-2-3-5-13(12)19-14-6-8-17-16(20-14)18-11-7-9-25(22,23)10-11/h2-6,8,11H,7,9-10H2,1H3,(H2,17,18,19,20)
InChIKeyULHHHCWNRZKTIY-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.61
Rot. Bonds5

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

methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]amino]benzoate (PubChem CID 112896017) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]amino]benzoate
PubChem CID112896017
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Namemethyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccnc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H18N4O4S/c1-24-15(21)12-4-2-3-5-13(12)19-14-6-8-17-16(20-14)18-11-7-9-25(22,23)10-11/h2-6,8,11H,7,9-10H2,1H3,(H2,17,18,19,20)
InChIKeyULHHHCWNRZKTIY-UHFFFAOYSA-N
XLogP1.61
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate
CID 109309182
2-N-(1,1-dioxothiolan-3-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112896012
ethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
CID 112882454
ethyl 2-[[3-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112955077
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109214889
methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate
CID 71691549
methyl 2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112903541
methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate
CID 112905463
methyl 2-[[2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112889930
methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112905697
methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905874
methyl 2-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 112887223

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]amino]benzoate (CID 112896017) is methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ccnc(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is ULHHHCWNRZKTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-24-15(21)12-4-2-3-5-13(12)19-14-6-8-17-16(20-14)18-11-7-9-25(22,23)10-11/h2-6,8,11H,7,9-10H2,1H3,(H2,17,18,19,20).
What are the key properties of methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]amino]benzoate?
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 362.41 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112896017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).