2-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one

C25H26N4O2S — CID 135971013

IUPAC2-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2cc3nc(CN4CCN(Cc5ccccc5)CC4)[nH]c(=O)c3s2)cc1
InChIInChI=1S/C25H26N4O2S/c1-31-20-9-7-19(8-10-20)22-15-21-24(32-22)25(30)27-23(26-21)17-29-13-11-28(12-14-29)16-18-5-3-2-4-6-18/h2-10,15H,11-14,16-17H2,1H3,(H,26,27,30)
InChIKeyVSVPJWLBJIWAAS-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.98
Rot. Bonds6

About 2-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one

2-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135971013) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135971013
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name2-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2cc3nc(CN4CCN(Cc5ccccc5)CC4)[nH]c(=O)c3s2)cc1
InChIInChI=1S/C25H26N4O2S/c1-31-20-9-7-19(8-10-20)22-15-21-24(32-22)25(30)27-23(26-21)17-29-13-11-28(12-14-29)16-18-5-3-2-4-6-18/h2-10,15H,11-14,16-17H2,1H3,(H,26,27,30)
InChIKeyVSVPJWLBJIWAAS-UHFFFAOYSA-N
XLogP3.98
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydroindol-1-ylmethyl)-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135879234
6-(4-methoxyphenyl)-2-[(2-methylpiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135971015
(3aS,6aR)-5-benzyl-2-[[6-(4-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 167965010
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 137309109
2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135600522
6-(4-chlorophenyl)-2-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135591375
2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135930616
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135429215
6-(4-fluorophenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135896073
5-(4-chlorophenyl)-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 31001244
2-[[6-(4-methoxyphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl-methylamino]-N-propylacetamide
CID 135971039
2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
CID 167903627

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 135971013) is 2-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one is COc1ccc(-c2cc3nc(CN4CCN(Cc5ccccc5)CC4)[nH]c(=O)c3s2)cc1.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is VSVPJWLBJIWAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-31-20-9-7-19(8-10-20)22-15-21-24(32-22)25(30)27-23(26-21)17-29-13-11-28(12-14-29)16-18-5-3-2-4-6-18/h2-10,15H,11-14,16-17H2,1H3,(H,26,27,30).
What are the key properties of 2-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 446.58 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135971013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).