[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)azanium

C20H25N6OS+ — CID 9116601

IUPAC[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)azanium
SMILESCC[C@@H](C)Cc1c(C)sc2nc(C[NH2+]Cc3nnc4ccccn34)[nH]c(=O)c12
InChIInChI=1S/C20H24N6OS/c1-4-12(2)9-14-13(3)28-20-18(14)19(27)22-15(23-20)10-21-11-17-25-24-16-7-5-6-8-26(16)17/h5-8,12,21H,4,9-11H2,1-3H3,(H,22,23,27)/p+1/t12-/m1/s1
InChIKeyJKOCXMRUUCQARN-GFCCVEGCSA-O
MW397.53 g/mol
LogP2.19
Rot. Bonds7

About [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)azanium

[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)azanium (PubChem CID 9116601) has the molecular formula C20H25N6OS+ and a molecular weight of 397.53 g/mol. Its IUPAC name is [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)azanium.

Molecular Properties

Compound Name[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)azanium
PubChem CID9116601
Molecular FormulaC20H25N6OS+
Molecular Weight397.53 g/mol
Exact Mass397.18
IUPAC Name[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)azanium
SMILESCC[C@@H](C)Cc1c(C)sc2nc(C[NH2+]Cc3nnc4ccccn34)[nH]c(=O)c12
InChIInChI=1S/C20H24N6OS/c1-4-12(2)9-14-13(3)28-20-18(14)19(27)22-15(23-20)10-21-11-17-25-24-16-7-5-6-8-26(16)17/h5-8,12,21H,4,9-11H2,1-3H3,(H,22,23,27)/p+1/t12-/m1/s1
InChIKeyJKOCXMRUUCQARN-GFCCVEGCSA-O
XLogP2.19
TPSA92.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)azanium with MolForge

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Related Compounds

[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyridine-4-carboxylate
CID 7766039
6-methyl-5-[(2R)-2-methylbutyl]-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40794910
5-ethyl-2-(imidazo[1,2-a]pyridin-2-ylmethyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47019423
[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-(4-fluorophenyl)acetate
CID 7932950
6-methyl-5-[(2R)-2-methylbutyl]-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 26008250
6-methyl-5-(2-methylbutyl)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 17478781
6-methyl-5-[(2S)-2-methylbutyl]-2-(2-methylpropylsulfanyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7508200
[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2,4-difluorobenzoate
CID 7951588
6-methyl-5-[(2S)-2-methylbutyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40882097
6-methyl-5-[(2S)-2-methylbutyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 7063785
N-(2-fluorophenyl)-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7530590
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

Frequently Asked Questions

What is the IUPAC name of [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)azanium?
The IUPAC name of [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)azanium (CID 9116601) is [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)azanium.
What is the SMILES notation for [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)azanium?
The canonical SMILES for [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)azanium is CC[C@@H](C)Cc1c(C)sc2nc(C[NH2+]Cc3nnc4ccccn34)[nH]c(=O)c12.
What is the InChIKey of [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)azanium?
The InChIKey is JKOCXMRUUCQARN-GFCCVEGCSA-O. The full InChI is InChI=1S/C20H24N6OS/c1-4-12(2)9-14-13(3)28-20-18(14)19(27)22-15(23-20)10-21-11-17-25-24-16-7-5-6-8-26(16)17/h5-8,12,21H,4,9-11H2,1-3H3,(H,22,23,27)/p+1/t12-/m1/s1.
What are the key properties of [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)azanium?
[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)azanium has a molecular weight of 397.53 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)azanium is sourced from PubChem (CID 9116601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).