5,6-dimethyl-N-[(3-nitrophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine

C20H17N5O2S — CID 18460299

IUPAC5,6-dimethyl-N-[(3-nitrophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(-c3ccncc3)nc(NCc3cccc([N+](=O)[O-])c3)c2c1C
InChIInChI=1S/C20H17N5O2S/c1-12-13(2)28-20-17(12)19(23-18(24-20)15-6-8-21-9-7-15)22-11-14-4-3-5-16(10-14)25(26)27/h3-10H,11H2,1-2H3,(H,22,23,24)
InChIKeyWMCIXRQCXDCRFU-UHFFFAOYSA-N
MW391.46 g/mol
LogP4.89
Rot. Bonds5

About 5,6-dimethyl-N-[(3-nitrophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine

5,6-dimethyl-N-[(3-nitrophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 18460299) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is 5,6-dimethyl-N-[(3-nitrophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5,6-dimethyl-N-[(3-nitrophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine
PubChem CID18460299
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name5,6-dimethyl-N-[(3-nitrophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(-c3ccncc3)nc(NCc3cccc([N+](=O)[O-])c3)c2c1C
InChIInChI=1S/C20H17N5O2S/c1-12-13(2)28-20-17(12)19(23-18(24-20)15-6-8-21-9-7-15)22-11-14-4-3-5-16(10-14)25(26)27/h3-10H,11H2,1-2H3,(H,22,23,24)
InChIKeyWMCIXRQCXDCRFU-UHFFFAOYSA-N
XLogP4.89
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5,6-dimethyl-N-[(3-nitrophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid
CID 23289596
6-methyl-N-[(3-nitrophenyl)methyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460094
5,6-dimethyl-N-(2-methylpropyl)-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine
CID 123514867
5-chloro-6-methyl-N-[(3-nitrophenyl)methyl]-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
CID 18686816
4-[5-methyl-4-[(3-nitrophenyl)methyl]thiophen-2-yl]pyridine
CID 151966774
4-[6-nitro-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid
CID 23289753
6-chloro-N-[(3-nitrophenyl)methyl]-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460093
N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18686854
N-[(3-nitrophenyl)methyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18460336
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460065
2-chloro-6-nitro-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 18460536
2-chloro-6-ethyl-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 18460434

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-N-[(3-nitrophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5,6-dimethyl-N-[(3-nitrophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine (CID 18460299) is 5,6-dimethyl-N-[(3-nitrophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5,6-dimethyl-N-[(3-nitrophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5,6-dimethyl-N-[(3-nitrophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(-c3ccncc3)nc(NCc3cccc([N+](=O)[O-])c3)c2c1C.
What is the InChIKey of 5,6-dimethyl-N-[(3-nitrophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is WMCIXRQCXDCRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-12-13(2)28-20-17(12)19(23-18(24-20)15-6-8-21-9-7-15)22-11-14-4-3-5-16(10-14)25(26)27/h3-10H,11H2,1-2H3,(H,22,23,24).
What are the key properties of 5,6-dimethyl-N-[(3-nitrophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine?
5,6-dimethyl-N-[(3-nitrophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 391.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-N-[(3-nitrophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).