N-[(2-methyl-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine

C14H12N4O2S — CID 103111831

IUPACN-[(2-methyl-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1c(CNc2ncnc3sccc23)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N4O2S/c1-9-10(3-2-4-12(9)18(19)20)7-15-13-11-5-6-21-14(11)17-8-16-13/h2-6,8H,7H2,1H3,(H,15,16,17)
InChIKeyFQTJPGRQVIIXHK-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.52
Rot. Bonds4

About N-[(2-methyl-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine

N-[(2-methyl-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 103111831) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is N-[(2-methyl-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2-methyl-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID103111831
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC NameN-[(2-methyl-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1c(CNc2ncnc3sccc23)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N4O2S/c1-9-10(3-2-4-12(9)18(19)20)7-15-13-11-5-6-21-14(11)17-8-16-13/h2-6,8H,7H2,1H3,(H,15,16,17)
InChIKeyFQTJPGRQVIIXHK-UHFFFAOYSA-N
XLogP3.52
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2-methyl-3-nitrophenyl)methyl]thieno[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

N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine
CID 103111976
2-chloro-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
CID 106196949
1-(2-methyl-3-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 54913983
N-[(3-methyl-4-pyridinyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 114701023
6-chloro-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
CID 106196938
2-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide
CID 7615411
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine
CID 103112027
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
N'-(3-methyl-5-nitroimidazol-4-yl)-N-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine
CID 126840175
6-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyridazin-3-amine
CID 103112008
2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
CID 103112013
6-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyridin-2-amine
CID 103112015

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine (CID 103111831) is N-[(2-methyl-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2-methyl-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2-methyl-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine is Cc1c(CNc2ncnc3sccc23)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methyl-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is FQTJPGRQVIIXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-9-10(3-2-4-12(9)18(19)20)7-15-13-11-5-6-21-14(11)17-8-16-13/h2-6,8H,7H2,1H3,(H,15,16,17).
What are the key properties of N-[(2-methyl-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine?
N-[(2-methyl-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 300.34 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 103111831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).