ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethylcarbamothioyl)carbamimidoyl]piperazine-1-carboxylate

C20H31N7O3S — CID 21383535

IUPACethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethylcarbamothioyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N\C(=S)NCC2CCCO2)Nc2nc(C)cc(C)n2)CC1
InChIInChI=1S/C20H31N7O3S/c1-4-29-20(28)27-9-7-26(8-10-27)18(24-17-22-14(2)12-15(3)23-17)25-19(31)21-13-16-6-5-11-30-16/h12,16H,4-11,13H2,1-3H3,(H2,21,22,23,24,25,31)
InChIKeyZGEFVWFPYINRNY-UHFFFAOYSA-N
MW449.58 g/mol
LogP1.69
Rot. Bonds4

About ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethylcarbamothioyl)carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethylcarbamothioyl)carbamimidoyl]piperazine-1-carboxylate (PubChem CID 21383535) has the molecular formula C20H31N7O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethylcarbamothioyl)carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethylcarbamothioyl)carbamimidoyl]piperazine-1-carboxylate
PubChem CID21383535
Molecular FormulaC20H31N7O3S
Molecular Weight449.58 g/mol
Exact Mass449.22
IUPAC Nameethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethylcarbamothioyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N\C(=S)NCC2CCCO2)Nc2nc(C)cc(C)n2)CC1
InChIInChI=1S/C20H31N7O3S/c1-4-29-20(28)27-9-7-26(8-10-27)18(24-17-22-14(2)12-15(3)23-17)25-19(31)21-13-16-6-5-11-30-16/h12,16H,4-11,13H2,1-3H3,(H2,21,22,23,24,25,31)
InChIKeyZGEFVWFPYINRNY-UHFFFAOYSA-N
XLogP1.69
TPSA104.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-(oxolan-2-ylmethyl)thiourea
CID 21383498
ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3,4,5-trimethoxyphenyl)carbamothioyl]carbamimidoyl]piperazine-1-carboxylate
CID 21383528
ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111539222
1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethylcarbamothioyl)carbamimidoyl]piperidine-4-carboxamide
CID 17091030
ethyl 4-[4-(oxolan-2-ylmethylcarbamoyl)cyclohexanecarbonyl]piperazine-1-carboxylate
CID 109146929
ethyl 4-[6-(oxolan-2-ylmethylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
CID 109184969
ethyl 4-[4-[3-oxo-3-(oxolan-2-ylmethylamino)propyl]piperidin-1-yl]piperidine-1-carboxylate
CID 45214419
1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 133254538
1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778338
ethyl 4-[4-(oxolan-2-ylmethylamino)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109206953
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 99780202
1-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 125047108

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethylcarbamothioyl)carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethylcarbamothioyl)carbamimidoyl]piperazine-1-carboxylate (CID 21383535) is ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethylcarbamothioyl)carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethylcarbamothioyl)carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethylcarbamothioyl)carbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N\C(=S)NCC2CCCO2)Nc2nc(C)cc(C)n2)CC1.
What is the InChIKey of ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethylcarbamothioyl)carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is ZGEFVWFPYINRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O3S/c1-4-29-20(28)27-9-7-26(8-10-27)18(24-17-22-14(2)12-15(3)23-17)25-19(31)21-13-16-6-5-11-30-16/h12,16H,4-11,13H2,1-3H3,(H2,21,22,23,24,25,31).
What are the key properties of ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethylcarbamothioyl)carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethylcarbamothioyl)carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 449.58 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-N'-(oxolan-2-ylmethylcarbamothioyl)carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 21383535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).