4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine

C25H24N4O2S — CID 982736

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine
SMILESCc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(-c3ccccc3)sc2n1
InChIInChI=1S/C25H24N4O2S/c1-17-26-24(20-14-23(32-25(20)27-17)19-5-3-2-4-6-19)29-11-9-28(10-12-29)15-18-7-8-21-22(13-18)31-16-30-21/h2-8,13-14H,9-12,15-16H2,1H3
InChIKeyBIBRTXYGPDSHRK-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.72
Rot. Bonds4

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine (PubChem CID 982736) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine
PubChem CID982736
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine
SMILESCc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(-c3ccccc3)sc2n1
InChIInChI=1S/C25H24N4O2S/c1-17-26-24(20-14-23(32-25(20)27-17)19-5-3-2-4-6-19)29-11-9-28(10-12-29)15-18-7-8-21-22(13-18)31-16-30-21/h2-8,13-14H,9-12,15-16H2,1H3
InChIKeyBIBRTXYGPDSHRK-UHFFFAOYSA-N
XLogP4.72
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine with MolForge

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Related Compounds

2-(1-(4-Piperonyl)piperazinyl)benzothiazole
CID 127902
N-(benzo[d][1,3]dioxol-5-ylmethyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 9196193
N-[(3,4-dimethoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 2457290
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 2401215
1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine
CID 4797534
N-[2-(3,4-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 2100093
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 2229408
N-(1,3-benzodioxol-5-ylmethyl)-6-phenylthieno[3,2-d]pyrimidin-4-amine
CID 2809722
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-amine hydrochloride
CID 2974648
6-Benzyl-2-(3-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 45275172
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 2427877
1-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 2458404

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine (CID 982736) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine is Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(-c3ccccc3)sc2n1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine?
The InChIKey is BIBRTXYGPDSHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-17-26-24(20-14-23(32-25(20)27-17)19-5-3-2-4-6-19)29-11-9-28(10-12-29)15-18-7-8-21-22(13-18)31-16-30-21/h2-8,13-14H,9-12,15-16H2,1H3.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine has a molecular weight of 444.56 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 982736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).