methyl 4-[[(3R)-3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]thiophene-2-carboxylate

C17H21N3O3S — CID 136706483

IUPACmethyl 4-[[(3R)-3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(CN2CCC[C@@H](c3cc(=O)[nH]c(C)n3)C2)cs1
InChIInChI=1S/C17H21N3O3S/c1-11-18-14(7-16(21)19-11)13-4-3-5-20(9-13)8-12-6-15(24-10-12)17(22)23-2/h6-7,10,13H,3-5,8-9H2,1-2H3,(H,18,19,21)/t13-/m1/s1
InChIKeyFFYLICPWDMEGSN-CYBMUJFWSA-N
MW347.44 g/mol
LogP2.31
Rot. Bonds4

About methyl 4-[[(3R)-3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]thiophene-2-carboxylate

methyl 4-[[(3R)-3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]thiophene-2-carboxylate (PubChem CID 136706483) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 4-[[(3R)-3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(3R)-3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]thiophene-2-carboxylate
PubChem CID136706483
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Namemethyl 4-[[(3R)-3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(CN2CCC[C@@H](c3cc(=O)[nH]c(C)n3)C2)cs1
InChIInChI=1S/C17H21N3O3S/c1-11-18-14(7-16(21)19-11)13-4-3-5-20(9-13)8-12-6-15(24-10-12)17(22)23-2/h6-7,10,13H,3-5,8-9H2,1-2H3,(H,18,19,21)/t13-/m1/s1
InChIKeyFFYLICPWDMEGSN-CYBMUJFWSA-N
XLogP2.31
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3R)-3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[[(3R)-3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]thiophene-2-carboxylate (CID 136706483) is methyl 4-[[(3R)-3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[[(3R)-3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[[(3R)-3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]thiophene-2-carboxylate is COC(=O)c1cc(CN2CCC[C@@H](c3cc(=O)[nH]c(C)n3)C2)cs1.
What is the InChIKey of methyl 4-[[(3R)-3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]thiophene-2-carboxylate?
The InChIKey is FFYLICPWDMEGSN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-18-14(7-16(21)19-11)13-4-3-5-20(9-13)8-12-6-15(24-10-12)17(22)23-2/h6-7,10,13H,3-5,8-9H2,1-2H3,(H,18,19,21)/t13-/m1/s1.
What are the key properties of methyl 4-[[(3R)-3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]thiophene-2-carboxylate?
methyl 4-[[(3R)-3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]thiophene-2-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3R)-3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 136706483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).