2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one

C20H24N4OS — CID 155516399

IUPAC2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCCCN2CCN(c3ccccc3)CC2)nc2ccsc12
InChIInChI=1S/C20H24N4OS/c25-20-19-17(9-15-26-19)21-18(22-20)8-4-5-10-23-11-13-24(14-12-23)16-6-2-1-3-7-16/h1-3,6-7,9,15H,4-5,8,10-14H2,(H,21,22,25)
InChIKeyCZCDEUYGDBIBIO-UHFFFAOYSA-N
MW368.51 g/mol
LogP3.13
Rot. Bonds6

About 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 155516399) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID155516399
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCCCN2CCN(c3ccccc3)CC2)nc2ccsc12
InChIInChI=1S/C20H24N4OS/c25-20-19-17(9-15-26-19)21-18(22-20)8-4-5-10-23-11-13-24(14-12-23)16-6-2-1-3-7-16/h1-3,6-7,9,15H,4-5,8,10-14H2,(H,21,22,25)
InChIKeyCZCDEUYGDBIBIO-UHFFFAOYSA-N
XLogP3.13
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Benzothienopyrimidinone deriv., 17b
CID 135927977
2-[4-(4-Fluorophenyl)piperazin-1-yl]thieno[3,2-d][1,3]thiazin-4-one
CID 9550688
5-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2087845
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2994137
3-Butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 3239592
1-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-3-phenylthieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 5096356
2-[4-(2-Fluorophenyl)piperazin-1-yl]thieno[3,2-d][1,3]thiazin-4-one
CID 5308998
2-Anilino-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 118724077
3-Ethyl-2-(2-fluoroanilino)thieno[3,2-d]pyrimidin-4-one
CID 118724083
5,6-dimethyl-2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 118728507
5,6-dimethyl-2-[5-(4-phenylpiperazin-1-yl)pentyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 118728510
2-[5-(4-benzylpiperazin-1-yl)pentyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 118728511

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 155516399) is 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CCCCN2CCN(c3ccccc3)CC2)nc2ccsc12.
What is the InChIKey of 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is CZCDEUYGDBIBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS/c25-20-19-17(9-15-26-19)21-18(22-20)8-4-5-10-23-11-13-24(14-12-23)16-6-2-1-3-7-16/h1-3,6-7,9,15H,4-5,8,10-14H2,(H,21,22,25).
What are the key properties of 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 368.51 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 155516399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).