ethyl 4-[[4-[[5-(hydroxymethyl)furan-2-yl]methylamino]pyrimidin-5-yl]carbamothioylamino]piperidine-1-carboxylate

C19H26N6O4S — CID 19734425

IUPACethyl 4-[[4-[[5-(hydroxymethyl)furan-2-yl]methylamino]pyrimidin-5-yl]carbamothioylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=S)Nc2cncnc2NCc2ccc(CO)o2)CC1
InChIInChI=1S/C19H26N6O4S/c1-2-28-19(27)25-7-5-13(6-8-25)23-18(30)24-16-10-20-12-22-17(16)21-9-14-3-4-15(11-26)29-14/h3-4,10,12-13,26H,2,5-9,11H2,1H3,(H,20,21,22)(H2,23,24,30)
InChIKeyBMANEWBAANXQCP-UHFFFAOYSA-N
MW434.52 g/mol
LogP2.08
Rot. Bonds7

About ethyl 4-[[4-[[5-(hydroxymethyl)furan-2-yl]methylamino]pyrimidin-5-yl]carbamothioylamino]piperidine-1-carboxylate

ethyl 4-[[4-[[5-(hydroxymethyl)furan-2-yl]methylamino]pyrimidin-5-yl]carbamothioylamino]piperidine-1-carboxylate (PubChem CID 19734425) has the molecular formula C19H26N6O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is ethyl 4-[[4-[[5-(hydroxymethyl)furan-2-yl]methylamino]pyrimidin-5-yl]carbamothioylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[[5-(hydroxymethyl)furan-2-yl]methylamino]pyrimidin-5-yl]carbamothioylamino]piperidine-1-carboxylate
PubChem CID19734425
Molecular FormulaC19H26N6O4S
Molecular Weight434.52 g/mol
Exact Mass434.17
IUPAC Nameethyl 4-[[4-[[5-(hydroxymethyl)furan-2-yl]methylamino]pyrimidin-5-yl]carbamothioylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=S)Nc2cncnc2NCc2ccc(CO)o2)CC1
InChIInChI=1S/C19H26N6O4S/c1-2-28-19(27)25-7-5-13(6-8-25)23-18(30)24-16-10-20-12-22-17(16)21-9-14-3-4-15(11-26)29-14/h3-4,10,12-13,26H,2,5-9,11H2,1H3,(H,20,21,22)(H2,23,24,30)
InChIKeyBMANEWBAANXQCP-UHFFFAOYSA-N
XLogP2.08
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[[4-[[5-(hydroxymethyl)furan-2-yl]methylamino]pyrimidin-5-yl]carbamothioylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate
CID 15725102
ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate
CID 3869393
ethyl 4-[[2-(furan-3-ylmethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 19907874
ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 3592597
ethyl 4-[[2-(benzylamino)-5-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 23345169
ethyl 4-(ethylcarbamothioylamino)piperidine-1-carboxylate
CID 113218404
tert-butyl 4-[[5-(hydroxymethyl)furan-2-yl]methylamino]piperidine-1-carboxylate
CID 103699049
ethyl 4-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329550
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[[5-(2-methoxyethylamino)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109184058
ethyl 4-[(9-methylpurin-8-yl)amino]piperidine-1-carboxylate
CID 19785291
ethyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 3279348

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[[5-(hydroxymethyl)furan-2-yl]methylamino]pyrimidin-5-yl]carbamothioylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[[5-(hydroxymethyl)furan-2-yl]methylamino]pyrimidin-5-yl]carbamothioylamino]piperidine-1-carboxylate (CID 19734425) is ethyl 4-[[4-[[5-(hydroxymethyl)furan-2-yl]methylamino]pyrimidin-5-yl]carbamothioylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[[5-(hydroxymethyl)furan-2-yl]methylamino]pyrimidin-5-yl]carbamothioylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[[5-(hydroxymethyl)furan-2-yl]methylamino]pyrimidin-5-yl]carbamothioylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=S)Nc2cncnc2NCc2ccc(CO)o2)CC1.
What is the InChIKey of ethyl 4-[[4-[[5-(hydroxymethyl)furan-2-yl]methylamino]pyrimidin-5-yl]carbamothioylamino]piperidine-1-carboxylate?
The InChIKey is BMANEWBAANXQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O4S/c1-2-28-19(27)25-7-5-13(6-8-25)23-18(30)24-16-10-20-12-22-17(16)21-9-14-3-4-15(11-26)29-14/h3-4,10,12-13,26H,2,5-9,11H2,1H3,(H,20,21,22)(H2,23,24,30).
What are the key properties of ethyl 4-[[4-[[5-(hydroxymethyl)furan-2-yl]methylamino]pyrimidin-5-yl]carbamothioylamino]piperidine-1-carboxylate?
ethyl 4-[[4-[[5-(hydroxymethyl)furan-2-yl]methylamino]pyrimidin-5-yl]carbamothioylamino]piperidine-1-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 2.08, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[[5-(hydroxymethyl)furan-2-yl]methylamino]pyrimidin-5-yl]carbamothioylamino]piperidine-1-carboxylate is sourced from PubChem (CID 19734425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).