N-[N-(4-ethylphenyl)-N'-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]carbamimidoyl]benzamide

C25H23N7O2S — CID 136822555

IUPACN-[N-(4-ethylphenyl)-N'-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]carbamimidoyl]benzamide
SMILESCCc1ccc(NC(=Nc2nc(CSc3ncccn3)cc(=O)[nH]2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H23N7O2S/c1-2-17-9-11-19(12-10-17)28-24(31-22(34)18-7-4-3-5-8-18)32-23-29-20(15-21(33)30-23)16-35-25-26-13-6-14-27-25/h3-15H,2,16H2,1H3,(H3,28,29,30,31,32,33,34)
InChIKeyAQGUXOAYRLBXIO-UHFFFAOYSA-N
MW485.57 g/mol
LogP3.94
Rot. Bonds7

About N-[N-(4-ethylphenyl)-N'-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]carbamimidoyl]benzamide

N-[N-(4-ethylphenyl)-N'-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]carbamimidoyl]benzamide (PubChem CID 136822555) has the molecular formula C25H23N7O2S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-[N-(4-ethylphenyl)-N'-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]carbamimidoyl]benzamide.

Molecular Properties

Compound NameN-[N-(4-ethylphenyl)-N'-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]carbamimidoyl]benzamide
PubChem CID136822555
Molecular FormulaC25H23N7O2S
Molecular Weight485.57 g/mol
Exact Mass485.16
IUPAC NameN-[N-(4-ethylphenyl)-N'-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]carbamimidoyl]benzamide
SMILESCCc1ccc(NC(=Nc2nc(CSc3ncccn3)cc(=O)[nH]2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H23N7O2S/c1-2-17-9-11-19(12-10-17)28-24(31-22(34)18-7-4-3-5-8-18)32-23-29-20(15-21(33)30-23)16-35-25-26-13-6-14-27-25/h3-15H,2,16H2,1H3,(H3,28,29,30,31,32,33,34)
InChIKeyAQGUXOAYRLBXIO-UHFFFAOYSA-N
XLogP3.94
TPSA125.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[N-(4-ethylphenyl)-N'-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]carbamimidoyl]benzamide 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

N-[(Z)-N-(3-chlorophenyl)-N'-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]carbamimidoyl]benzamide
CID 135526800
N-[N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-naphthalen-1-ylcarbamimidoyl]benzamide
CID 135445787
N-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)benzamide
CID 851612
ethyl 2-[2-[(Z)-[benzamido-[2-(trifluoromethyl)anilino]methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135414608
2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-phenylguanidine
CID 137314479
N-[(Z)-N'-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-N-(2,4-dimethylphenyl)carbamimidoyl]-3-fluorobenzamide
CID 135437348
4-chloro-N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50818156
N-(4-ethylphenyl)benzamide
CID 774063
[amino-(4-ethoxyanilino)methylidene]-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]azanium
CID 135690247
N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide
CID 50818276
ethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate
CID 136615686
1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
CID 135727144

Frequently Asked Questions

What is the IUPAC name of N-[N-(4-ethylphenyl)-N'-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]carbamimidoyl]benzamide?
The IUPAC name of N-[N-(4-ethylphenyl)-N'-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]carbamimidoyl]benzamide (CID 136822555) is N-[N-(4-ethylphenyl)-N'-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]carbamimidoyl]benzamide.
What is the SMILES notation for N-[N-(4-ethylphenyl)-N'-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]carbamimidoyl]benzamide?
The canonical SMILES for N-[N-(4-ethylphenyl)-N'-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]carbamimidoyl]benzamide is CCc1ccc(NC(=Nc2nc(CSc3ncccn3)cc(=O)[nH]2)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[N-(4-ethylphenyl)-N'-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]carbamimidoyl]benzamide?
The InChIKey is AQGUXOAYRLBXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O2S/c1-2-17-9-11-19(12-10-17)28-24(31-22(34)18-7-4-3-5-8-18)32-23-29-20(15-21(33)30-23)16-35-25-26-13-6-14-27-25/h3-15H,2,16H2,1H3,(H3,28,29,30,31,32,33,34).
What are the key properties of N-[N-(4-ethylphenyl)-N'-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]carbamimidoyl]benzamide?
N-[N-(4-ethylphenyl)-N'-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]carbamimidoyl]benzamide has a molecular weight of 485.57 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(4-ethylphenyl)-N'-[6-oxo-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 136822555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).