methyl 4-[[(Z)-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]carbamothioyl]amino]benzoate

C24H27N9O2S — CID 17090727

IUPACmethyl 4-[[(Z)-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]carbamothioyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C24H27N9O2S/c1-16-15-17(2)28-21(27-16)30-23(33-13-11-32(12-14-33)22-25-9-4-10-26-22)31-24(36)29-19-7-5-18(6-8-19)20(34)35-3/h4-10,15H,11-14H2,1-3H3,(H2,27,28,29,30,31,36)
InChIKeySLMYBPAVQMCYRL-UHFFFAOYSA-N
MW505.61 g/mol
LogP2.66
Rot. Bonds4

About methyl 4-[[(Z)-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]carbamothioyl]amino]benzoate

methyl 4-[[(Z)-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]carbamothioyl]amino]benzoate (PubChem CID 17090727) has the molecular formula C24H27N9O2S and a molecular weight of 505.61 g/mol. Its IUPAC name is methyl 4-[[(Z)-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]carbamothioyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(Z)-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]carbamothioyl]amino]benzoate
PubChem CID17090727
Molecular FormulaC24H27N9O2S
Molecular Weight505.61 g/mol
Exact Mass505.20
IUPAC Namemethyl 4-[[(Z)-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]carbamothioyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C24H27N9O2S/c1-16-15-17(2)28-21(27-16)30-23(33-13-11-32(12-14-33)22-25-9-4-10-26-22)31-24(36)29-19-7-5-18(6-8-19)20(34)35-3/h4-10,15H,11-14H2,1-3H3,(H2,27,28,29,30,31,36)
InChIKeySLMYBPAVQMCYRL-UHFFFAOYSA-N
XLogP2.66
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1Z)-1-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]-3-(4-phenoxyphenyl)thiourea
CID 17090723
(3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]thiourea
CID 17091109
(3Z)-1-(4-acetylphenyl)-3-[(4-benzhydrylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea
CID 17090899
(3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea
CID 17090941
(1Z)-1-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(4-phenoxyphenyl)thiourea
CID 17090681
(1Z)-1-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(4-phenoxyphenyl)thiourea
CID 17078575
(3Z)-1-(4-anilinophenyl)-3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]thiourea
CID 17078576
(3Z)-1-(3,5-dimethylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]thiourea
CID 17090838
1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]-3-phenylurea
CID 135771598
ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3,4,5-trimethoxyphenyl)carbamothioyl]carbamimidoyl]piperazine-1-carboxylate
CID 21383528
ethyl 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]benzoate
CID 108500168
(1Z)-1-[(4-benzylpiperazin-1-yl)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(3,4-dimethylphenyl)thiourea
CID 17090337

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(Z)-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]carbamothioyl]amino]benzoate?
The IUPAC name of methyl 4-[[(Z)-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]carbamothioyl]amino]benzoate (CID 17090727) is methyl 4-[[(Z)-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]carbamothioyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(Z)-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]carbamothioyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(Z)-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]carbamothioyl]amino]benzoate is COC(=O)c1ccc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of methyl 4-[[(Z)-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]carbamothioyl]amino]benzoate?
The InChIKey is SLMYBPAVQMCYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O2S/c1-16-15-17(2)28-21(27-16)30-23(33-13-11-32(12-14-33)22-25-9-4-10-26-22)31-24(36)29-19-7-5-18(6-8-19)20(34)35-3/h4-10,15H,11-14H2,1-3H3,(H2,27,28,29,30,31,36).
What are the key properties of methyl 4-[[(Z)-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]carbamothioyl]amino]benzoate?
methyl 4-[[(Z)-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]carbamothioyl]amino]benzoate has a molecular weight of 505.61 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(Z)-[[(4,6-dimethylpyrimidin-2-yl)amino]-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]carbamothioyl]amino]benzoate is sourced from PubChem (CID 17090727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).