2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide

C18H19N7O2S — CID 3163187

IUPAC2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide
SMILESCCn1c(=O)n(CC)c2cc(NC(=O)CSc3ncc(C#N)c(N)n3)ccc21
InChIInChI=1S/C18H19N7O2S/c1-3-24-13-6-5-12(7-14(13)25(4-2)18(24)27)22-15(26)10-28-17-21-9-11(8-19)16(20)23-17/h5-7,9H,3-4,10H2,1-2H3,(H,22,26)(H2,20,21,23)
InChIKeyPQMMDTTUBBDFNL-UHFFFAOYSA-N
MW397.46 g/mol
LogP1.82
Rot. Bonds6

About 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide

2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide (PubChem CID 3163187) has the molecular formula C18H19N7O2S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide.

Molecular Properties

Compound Name2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide
PubChem CID3163187
Molecular FormulaC18H19N7O2S
Molecular Weight397.46 g/mol
Exact Mass397.13
IUPAC Name2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide
SMILESCCn1c(=O)n(CC)c2cc(NC(=O)CSc3ncc(C#N)c(N)n3)ccc21
InChIInChI=1S/C18H19N7O2S/c1-3-24-13-6-5-12(7-14(13)25(4-2)18(24)27)22-15(26)10-28-17-21-9-11(8-19)16(20)23-17/h5-7,9H,3-4,10H2,1-2H3,(H,22,26)(H2,20,21,23)
InChIKeyPQMMDTTUBBDFNL-UHFFFAOYSA-N
XLogP1.82
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(4-bromo-3-methylphenyl)acetamide
CID 40695200
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2-hydroxyphenyl)acetamide
CID 6492735
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide
CID 6499896
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 40662535
N-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-naphthalen-2-ylsulfanylacetamide
CID 2984604
2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]amino]-N-(2-ethylphenyl)acetamide
CID 8809293
(2S)-2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]amino]-N-ethylpropanamide
CID 8809320
2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]-methylamino]-N-(3-methoxyphenyl)acetamide
CID 8809264
4-amino-2-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 30973723
4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 38966057
2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 911685
ethyl 4-amino-2-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 40574640

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide?
The IUPAC name of 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide (CID 3163187) is 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide.
What is the SMILES notation for 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide?
The canonical SMILES for 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide is CCn1c(=O)n(CC)c2cc(NC(=O)CSc3ncc(C#N)c(N)n3)ccc21.
What is the InChIKey of 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide?
The InChIKey is PQMMDTTUBBDFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O2S/c1-3-24-13-6-5-12(7-14(13)25(4-2)18(24)27)22-15(26)10-28-17-21-9-11(8-19)16(20)23-17/h5-7,9H,3-4,10H2,1-2H3,(H,22,26)(H2,20,21,23).
What are the key properties of 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide?
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide has a molecular weight of 397.46 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide is sourced from PubChem (CID 3163187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).