6-chloro-N-[(3-nitrophenyl)methyl]-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine

C17H11ClN6O2S — CID 18460093

IUPAC6-chloro-N-[(3-nitrophenyl)methyl]-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cccc(CNc2nc(-c3cnccn3)nc3sc(Cl)cc23)c1
InChIInChI=1S/C17H11ClN6O2S/c18-14-7-12-15(21-8-10-2-1-3-11(6-10)24(25)26)22-16(23-17(12)27-14)13-9-19-4-5-20-13/h1-7,9H,8H2,(H,21,22,23)
InChIKeyNHUJJKFKTAAXDO-UHFFFAOYSA-N
MW398.84 g/mol
LogP4.32
Rot. Bonds5

About 6-chloro-N-[(3-nitrophenyl)methyl]-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine

6-chloro-N-[(3-nitrophenyl)methyl]-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 18460093) has the molecular formula C17H11ClN6O2S and a molecular weight of 398.84 g/mol. Its IUPAC name is 6-chloro-N-[(3-nitrophenyl)methyl]-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(3-nitrophenyl)methyl]-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine
PubChem CID18460093
Molecular FormulaC17H11ClN6O2S
Molecular Weight398.84 g/mol
Exact Mass398.04
IUPAC Name6-chloro-N-[(3-nitrophenyl)methyl]-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cccc(CNc2nc(-c3cnccn3)nc3sc(Cl)cc23)c1
InChIInChI=1S/C17H11ClN6O2S/c18-14-7-12-15(21-8-10-2-1-3-11(6-10)24(25)26)22-16(23-17(12)27-14)13-9-19-4-5-20-13/h1-7,9H,8H2,(H,21,22,23)
InChIKeyNHUJJKFKTAAXDO-UHFFFAOYSA-N
XLogP4.32
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-chloro-N-[(3-nitrophenyl)methyl]-2-pyrazin-2-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

6-chloro-N-[(3,4-dichlorophenyl)methyl]-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18459933
6-methyl-N-[(3-nitrophenyl)methyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460094
N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18686797
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
4-[6-nitro-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid
CID 23289753
5,6-dimethyl-N-[(3-nitrophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460299
6-chloro-N-[(3-nitrophenyl)methyl]pyrazin-2-amine
CID 47453552
5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine
CID 103580153
6-chloro-N-[(3,4-dichlorophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine;4,6-dichloro-2-pyridin-4-ylthieno[2,3-d]pyrimidine
CID 159693596
N-benzyl-2,6-dichlorothieno[2,3-d]pyrimidin-4-amine
CID 18460199
6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 106194851

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3-nitrophenyl)methyl]-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[(3-nitrophenyl)methyl]-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine (CID 18460093) is 6-chloro-N-[(3-nitrophenyl)methyl]-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[(3-nitrophenyl)methyl]-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[(3-nitrophenyl)methyl]-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine is O=[N+]([O-])c1cccc(CNc2nc(-c3cnccn3)nc3sc(Cl)cc23)c1.
What is the InChIKey of 6-chloro-N-[(3-nitrophenyl)methyl]-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is NHUJJKFKTAAXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN6O2S/c18-14-7-12-15(21-8-10-2-1-3-11(6-10)24(25)26)22-16(23-17(12)27-14)13-9-19-4-5-20-13/h1-7,9H,8H2,(H,21,22,23).
What are the key properties of 6-chloro-N-[(3-nitrophenyl)methyl]-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine?
6-chloro-N-[(3-nitrophenyl)methyl]-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 398.84 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3-nitrophenyl)methyl]-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).