5-chloro-6-methyl-N-[(3-nitrophenyl)methyl]-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine

C16H12ClN7O2S — CID 18686816

IUPAC5-chloro-6-methyl-N-[(3-nitrophenyl)methyl]-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(-n3cncn3)nc(NCc3cccc([N+](=O)[O-])c3)c2c1Cl
InChIInChI=1S/C16H12ClN7O2S/c1-9-13(17)12-14(19-6-10-3-2-4-11(5-10)24(25)26)21-16(22-15(12)27-9)23-8-18-7-20-23/h2-5,7-8H,6H2,1H3,(H,19,21,22)
InChIKeyBWGZJLGMSRBLGU-UHFFFAOYSA-N
MW401.84 g/mol
LogP3.75
Rot. Bonds5

About 5-chloro-6-methyl-N-[(3-nitrophenyl)methyl]-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine

5-chloro-6-methyl-N-[(3-nitrophenyl)methyl]-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 18686816) has the molecular formula C16H12ClN7O2S and a molecular weight of 401.84 g/mol. Its IUPAC name is 5-chloro-6-methyl-N-[(3-nitrophenyl)methyl]-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-6-methyl-N-[(3-nitrophenyl)methyl]-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID18686816
Molecular FormulaC16H12ClN7O2S
Molecular Weight401.84 g/mol
Exact Mass401.05
IUPAC Name5-chloro-6-methyl-N-[(3-nitrophenyl)methyl]-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(-n3cncn3)nc(NCc3cccc([N+](=O)[O-])c3)c2c1Cl
InChIInChI=1S/C16H12ClN7O2S/c1-9-13(17)12-14(19-6-10-3-2-4-11(5-10)24(25)26)21-16(22-15(12)27-9)23-8-18-7-20-23/h2-5,7-8H,6H2,1H3,(H,19,21,22)
InChIKeyBWGZJLGMSRBLGU-UHFFFAOYSA-N
XLogP3.75
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.84
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-nitrophenyl)methyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18460336
5,6-dimethyl-N-[(3-nitrophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460299
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
6-chloro-5-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 114156694
N-benzyl-2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18686820
1-[6-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 23289451
5-methyl-N-[(3-nitrophenyl)methyl]pyridin-3-amine
CID 75386276
6-chloro-N-[(3-nitrophenyl)methyl]pyrazin-2-amine
CID 47453552
6-methyl-N-[(3-nitrophenyl)methyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460094
6-chloro-N-[(3-nitrophenyl)methyl]-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460093
6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 106194851

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-methyl-N-[(3-nitrophenyl)methyl]-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-chloro-6-methyl-N-[(3-nitrophenyl)methyl]-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine (CID 18686816) is 5-chloro-6-methyl-N-[(3-nitrophenyl)methyl]-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-6-methyl-N-[(3-nitrophenyl)methyl]-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-6-methyl-N-[(3-nitrophenyl)methyl]-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(-n3cncn3)nc(NCc3cccc([N+](=O)[O-])c3)c2c1Cl.
What is the InChIKey of 5-chloro-6-methyl-N-[(3-nitrophenyl)methyl]-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is BWGZJLGMSRBLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN7O2S/c1-9-13(17)12-14(19-6-10-3-2-4-11(5-10)24(25)26)21-16(22-15(12)27-9)23-8-18-7-20-23/h2-5,7-8H,6H2,1H3,(H,19,21,22).
What are the key properties of 5-chloro-6-methyl-N-[(3-nitrophenyl)methyl]-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine?
5-chloro-6-methyl-N-[(3-nitrophenyl)methyl]-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 401.84 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-methyl-N-[(3-nitrophenyl)methyl]-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18686816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).