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

C25H24N4O2S — CID 91965221

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-2-phenylthieno[2,3-d]pyrimidine
SMILESCc1cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc(-c3ccccc3)nc2s1
InChIInChI=1S/C25H24N4O2S/c1-17-13-20-24(26-23(27-25(20)32-17)19-5-3-2-4-6-19)29-11-9-28(10-12-29)15-18-7-8-21-22(14-18)31-16-30-21/h2-8,13-14H,9-12,15-16H2,1H3
InChIKeyCNZJCFPJQWXMFK-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.72
Rot. Bonds4

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

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-2-phenylthieno[2,3-d]pyrimidine (PubChem CID 91965221) 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]-6-methyl-2-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-2-phenylthieno[2,3-d]pyrimidine
PubChem CID91965221
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-2-phenylthieno[2,3-d]pyrimidine
SMILESCc1cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc(-c3ccccc3)nc2s1
InChIInChI=1S/C25H24N4O2S/c1-17-13-20-24(26-23(27-25(20)32-17)19-5-3-2-4-6-19)29-11-9-28(10-12-29)15-18-7-8-21-22(14-18)31-16-30-21/h2-8,13-14H,9-12,15-16H2,1H3
InChIKeyCNZJCFPJQWXMFK-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

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Related Compounds

4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-methyl-2-phenylthieno[2,3-d]pyrimidine
CID 91965219
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-ethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine
CID 91965374
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-phenoxyphenyl)quinazoline
CID 46087739
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-amine
CID 91965182
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine
CID 16812294
ethyl 4-(6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 91965227
2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole
CID 53012014
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyridine-3-carbonitrile
CID 171999088
4-(4-benzylpiperazin-1-yl)-2-methyl-6-phenylthieno[2,3-d]pyrimidine
CID 985301
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
4-(4-benzylpiperazin-1-yl)-2-phenylquinazoline
CID 1191881
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethylpiperazin-1-yl)-2-phenylpyrimidine-5-carboxamide
CID 42673393

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-2-phenylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-2-phenylthieno[2,3-d]pyrimidine (CID 91965221) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-2-phenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-2-phenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-2-phenylthieno[2,3-d]pyrimidine is Cc1cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc(-c3ccccc3)nc2s1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-2-phenylthieno[2,3-d]pyrimidine?
The InChIKey is CNZJCFPJQWXMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-17-13-20-24(26-23(27-25(20)32-17)19-5-3-2-4-6-19)29-11-9-28(10-12-29)15-18-7-8-21-22(14-18)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]-6-methyl-2-phenylthieno[2,3-d]pyrimidine?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-2-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]-6-methyl-2-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 91965221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).