2-benzyl-6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine

C20H21N5S — CID 58727444

IUPAC2-benzyl-6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine
SMILES[C-]#[N+]c1sc2nc(Cc3ccccc3)nc(N3CCN(C)CC3)c2c1C
InChIInChI=1S/C20H21N5S/c1-14-17-18(25-11-9-24(3)10-12-25)22-16(13-15-7-5-4-6-8-15)23-20(17)26-19(14)21-2/h4-8H,9-13H2,1,3H3
InChIKeyUMIDDARDMMVEGQ-UHFFFAOYSA-N
MW363.49 g/mol
LogP3.89
Rot. Bonds3

About 2-benzyl-6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine

2-benzyl-6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine (PubChem CID 58727444) has the molecular formula C20H21N5S and a molecular weight of 363.49 g/mol. Its IUPAC name is 2-benzyl-6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-benzyl-6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine
PubChem CID58727444
Molecular FormulaC20H21N5S
Molecular Weight363.49 g/mol
Exact Mass363.15
IUPAC Name2-benzyl-6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine
SMILES[C-]#[N+]c1sc2nc(Cc3ccccc3)nc(N3CCN(C)CC3)c2c1C
InChIInChI=1S/C20H21N5S/c1-14-17-18(25-11-9-24(3)10-12-25)22-16(13-15-7-5-4-6-8-15)23-20(17)26-19(14)21-2/h4-8H,9-13H2,1,3H3
InChIKeyUMIDDARDMMVEGQ-UHFFFAOYSA-N
XLogP3.89
TPSA36.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-5,6-dimethyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine
CID 4083738
2-benzyl-N,N-diethyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 58727559
2-benzyl-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 91964710
methyl 4-[6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]benzoate
CID 58727438
2-[(2-benzyl-6-isocyano-5-methylthieno[2,3-d]pyrimidin-4-yl)-methylamino]ethanol
CID 58727556
4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-cyclohexylpiperazine-1-carboxamide
CID 42799948
4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-chlorophenyl)piperazine-1-carbothioamide
CID 3212873
2-benzyl-6-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 91965038
4-(azepan-1-yl)-2-benzyl-6-methylthieno[2,3-d]pyrimidine
CID 91965066
4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42799949
10-benzyl-12-(4-benzylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 46722373
4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbaldehyde
CID 91965838

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
The IUPAC name of 2-benzyl-6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine (CID 58727444) is 2-benzyl-6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 2-benzyl-6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 2-benzyl-6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine is [C-]#[N+]c1sc2nc(Cc3ccccc3)nc(N3CCN(C)CC3)c2c1C.
What is the InChIKey of 2-benzyl-6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
The InChIKey is UMIDDARDMMVEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5S/c1-14-17-18(25-11-9-24(3)10-12-25)22-16(13-15-7-5-4-6-8-15)23-20(17)26-19(14)21-2/h4-8H,9-13H2,1,3H3.
What are the key properties of 2-benzyl-6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
2-benzyl-6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine has a molecular weight of 363.49 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 58727444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).