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

C17H19N5O2S — CID 112897642

IUPAC3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzonitrile
SMILESCCN(c1ccnc(Nc2cccc(C#N)c2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H19N5O2S/c1-2-22(15-7-9-25(23,24)12-15)16-6-8-19-17(21-16)20-14-5-3-4-13(10-14)11-18/h3-6,8,10,15H,2,7,9,12H2,1H3,(H,19,20,21)
InChIKeyPTANMEIQPFVTPU-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.11
Rot. Bonds5

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

3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112897642) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID112897642
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzonitrile
SMILESCCN(c1ccnc(Nc2cccc(C#N)c2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H19N5O2S/c1-2-22(15-7-9-25(23,24)12-15)16-6-8-19-17(21-16)20-14-5-3-4-13(10-14)11-18/h3-6,8,10,15H,2,7,9,12H2,1H3,(H,19,20,21)
InChIKeyPTANMEIQPFVTPU-UHFFFAOYSA-N
XLogP2.11
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate
CID 112897632
2-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109310146
2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897612
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112882155
4-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide
CID 109215782
2-N-(2-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897601
2-N-butan-2-yl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112883718
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112923047
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112897622
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-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890433

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzonitrile (CID 112897642) is 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzonitrile is CCN(c1ccnc(Nc2cccc(C#N)c2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is PTANMEIQPFVTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-2-22(15-7-9-25(23,24)12-15)16-6-8-19-17(21-16)20-14-5-3-4-13(10-14)11-18/h3-6,8,10,15H,2,7,9,12H2,1H3,(H,19,20,21).
What are the key properties of 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzonitrile?
3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 357.44 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112897642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).