ethyl 1-[2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate

C14H21N5O4S — CID 135769151

IUPACethyl 1-[2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2nc(N)c(N)c(=O)[nH]2)CC1
InChIInChI=1S/C14H21N5O4S/c1-2-23-13(22)8-3-5-19(6-4-8)9(20)7-24-14-17-11(16)10(15)12(21)18-14/h8H,2-7,15H2,1H3,(H3,16,17,18,21)
InChIKeyCYOWTSVVLZWDLK-UHFFFAOYSA-N
MW355.42 g/mol
LogP-0.17
Rot. Bonds5

About ethyl 1-[2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 135769151) has the molecular formula C14H21N5O4S and a molecular weight of 355.42 g/mol. Its IUPAC name is ethyl 1-[2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID135769151
Molecular FormulaC14H21N5O4S
Molecular Weight355.42 g/mol
Exact Mass355.13
IUPAC Nameethyl 1-[2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2nc(N)c(N)c(=O)[nH]2)CC1
InChIInChI=1S/C14H21N5O4S/c1-2-23-13(22)8-3-5-19(6-4-8)9(20)7-24-14-17-11(16)10(15)12(21)18-14/h8H,2-7,15H2,1H3,(H3,16,17,18,21)
InChIKeyCYOWTSVVLZWDLK-UHFFFAOYSA-N
XLogP-0.17
TPSA144.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 135454692
ethyl 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 9144125
Ethyl 1-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)amino]acetyl]piperidine-4-carboxylate
CID 44782689
Ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoacetyl]piperidine-4-carboxylate
CID 108504273
ethyl 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 135813520
4,5-diamino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135849908

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate (CID 135769151) is ethyl 1-[2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSc2nc(N)c(N)c(=O)[nH]2)CC1.
What is the InChIKey of ethyl 1-[2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is CYOWTSVVLZWDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4S/c1-2-23-13(22)8-3-5-19(6-4-8)9(20)7-24-14-17-11(16)10(15)12(21)18-14/h8H,2-7,15H2,1H3,(H3,16,17,18,21).
What are the key properties of ethyl 1-[2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 355.42 g/mol, XLogP of -0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 135769151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).