2-[[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C21H22N6O2S — CID 167930175

IUPAC2-[[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCCC(n3cc(CO)nn3)C2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C21H22N6O2S/c28-12-15-9-27(25-24-15)16-7-4-8-26(10-16)11-18-22-20(29)19-17(13-30-21(19)23-18)14-5-2-1-3-6-14/h1-3,5-6,9,13,16,28H,4,7-8,10-12H2,(H,22,23,29)
InChIKeyZJEUSDJVYXWKBV-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.57
Rot. Bonds5

About 2-[[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 167930175) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID167930175
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name2-[[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCCC(n3cc(CO)nn3)C2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C21H22N6O2S/c28-12-15-9-27(25-24-15)16-7-4-8-26(10-16)11-18-22-20(29)19-17(13-30-21(19)23-18)14-5-2-1-3-6-14/h1-3,5-6,9,13,16,28H,4,7-8,10-12H2,(H,22,23,29)
InChIKeyZJEUSDJVYXWKBV-UHFFFAOYSA-N
XLogP2.57
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 40609259
2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 11930085
2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 110935929
2-oxo-2-[4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 167974459
2-[(4-benzylpiperidin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2461264
5-phenyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 3951034
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023153
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2516001
5-(4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017897
5-(2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017887
2-(2,3-dihydro-1,4-benzothiazin-4-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8584711
2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2097897

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 167930175) is 2-[[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(CN2CCCC(n3cc(CO)nn3)C2)nc2scc(-c3ccccc3)c12.
What is the InChIKey of 2-[[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZJEUSDJVYXWKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c28-12-15-9-27(25-24-15)16-7-4-8-26(10-16)11-18-22-20(29)19-17(13-30-21(19)23-18)14-5-2-1-3-6-14/h1-3,5-6,9,13,16,28H,4,7-8,10-12H2,(H,22,23,29).
What are the key properties of 2-[[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 422.51 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167930175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).