methyl 1-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate

C20H29N3O3S — CID 8584166

IUPACmethyl 1-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate
SMILESCC[C@@H](C)Cc1c(C)sc2nc(CN3CCC(C(=O)OC)CC3)[nH]c(=O)c12
InChIInChI=1S/C20H29N3O3S/c1-5-12(2)10-15-13(3)27-19-17(15)18(24)21-16(22-19)11-23-8-6-14(7-9-23)20(25)26-4/h12,14H,5-11H2,1-4H3,(H,21,22,24)/t12-/m1/s1
InChIKeyGYTCUNWDPFTVCP-GFCCVEGCSA-N
MW391.54 g/mol
LogP3.27
Rot. Bonds6

About methyl 1-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate

methyl 1-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate (PubChem CID 8584166) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is methyl 1-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate
PubChem CID8584166
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Namemethyl 1-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate
SMILESCC[C@@H](C)Cc1c(C)sc2nc(CN3CCC(C(=O)OC)CC3)[nH]c(=O)c12
InChIInChI=1S/C20H29N3O3S/c1-5-12(2)10-15-13(3)27-19-17(15)18(24)21-16(22-19)11-23-8-6-14(7-9-23)20(25)26-4/h12,14H,5-11H2,1-4H3,(H,21,22,24)/t12-/m1/s1
InChIKeyGYTCUNWDPFTVCP-GFCCVEGCSA-N
XLogP3.27
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

methyl 1-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate
CID 2461200
6-methyl-5-[(2S)-2-methylbutyl]-2-[[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 8929075
6-methyl-5-[(2R)-2-methylbutyl]-2-[[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 8929074
[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyrrolidine-1-carbodithioate
CID 7542094
methyl-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8784815
6-methyl-5-[(2R)-2-methylbutyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7600347
methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 56542935
2-[(4-hydroxypiperidin-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60641650
methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-(piperidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8784492
2-[methyl-[[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]-N-propan-2-ylacetamide
CID 8784818
6-methyl-5-[(2R)-2-methylbutyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7877331
6-methyl-5-[(2S)-2-methylbutyl]-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7600497

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate (CID 8584166) is methyl 1-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate is CC[C@@H](C)Cc1c(C)sc2nc(CN3CCC(C(=O)OC)CC3)[nH]c(=O)c12.
What is the InChIKey of methyl 1-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate?
The InChIKey is GYTCUNWDPFTVCP-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-5-12(2)10-15-13(3)27-19-17(15)18(24)21-16(22-19)11-23-8-6-14(7-9-23)20(25)26-4/h12,14H,5-11H2,1-4H3,(H,21,22,24)/t12-/m1/s1.
What are the key properties of methyl 1-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate?
methyl 1-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate has a molecular weight of 391.54 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 8584166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).