N-benzyl-2-chloro-6-nitrothieno[2,3-d]pyrimidin-4-amine

C13H9ClN4O2S — CID 18460015

IUPACN-benzyl-2-chloro-6-nitrothieno[2,3-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cc2c(NCc3ccccc3)nc(Cl)nc2s1
InChIInChI=1S/C13H9ClN4O2S/c14-13-16-11(15-7-8-4-2-1-3-5-8)9-6-10(18(19)20)21-12(9)17-13/h1-6H,7H2,(H,15,16,17)
InChIKeyXIRWGXQSGJBZRX-UHFFFAOYSA-N
MW320.76 g/mol
LogP3.87
Rot. Bonds4

About N-benzyl-2-chloro-6-nitrothieno[2,3-d]pyrimidin-4-amine

N-benzyl-2-chloro-6-nitrothieno[2,3-d]pyrimidin-4-amine (PubChem CID 18460015) has the molecular formula C13H9ClN4O2S and a molecular weight of 320.76 g/mol. Its IUPAC name is N-benzyl-2-chloro-6-nitrothieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-chloro-6-nitrothieno[2,3-d]pyrimidin-4-amine
PubChem CID18460015
Molecular FormulaC13H9ClN4O2S
Molecular Weight320.76 g/mol
Exact Mass320.01
IUPAC NameN-benzyl-2-chloro-6-nitrothieno[2,3-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cc2c(NCc3ccccc3)nc(Cl)nc2s1
InChIInChI=1S/C13H9ClN4O2S/c14-13-16-11(15-7-8-4-2-1-3-5-8)9-6-10(18(19)20)21-12(9)17-13/h1-6H,7H2,(H,15,16,17)
InChIKeyXIRWGXQSGJBZRX-UHFFFAOYSA-N
XLogP3.87
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 53.87
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'}

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Related Compounds

2-chloro-6-nitro-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 18460536
N-benzyl-2,6-dichlorothieno[2,3-d]pyrimidin-4-amine
CID 18460199
N-benzyl-2-chloro-6-nitroquinazolin-4-amine
CID 18326533
2-chloro-6-ethyl-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 18460434
6-nitro-N-(2-phenylethyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460262
4-[6-nitro-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid
CID 23289753
N-[(4-fluorophenyl)methyl]-6-nitro-2-(1H-pyrazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
CID 154490594
4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]benzoic acid
CID 23289718
N-[(3-bromophenyl)methyl]-2-chloro-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 103320817
4-[6-nitro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
CID 23289522
N-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrothieno[2,3-d]pyrimidin-4-amine
CID 142684119
2-amino-4-(benzylamino)thieno[2,3-d]pyrimidine-6-carbaldehyde;methoxymethane
CID 143009743

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-6-nitrothieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-benzyl-2-chloro-6-nitrothieno[2,3-d]pyrimidin-4-amine (CID 18460015) is N-benzyl-2-chloro-6-nitrothieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-2-chloro-6-nitrothieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-benzyl-2-chloro-6-nitrothieno[2,3-d]pyrimidin-4-amine is O=[N+]([O-])c1cc2c(NCc3ccccc3)nc(Cl)nc2s1.
What is the InChIKey of N-benzyl-2-chloro-6-nitrothieno[2,3-d]pyrimidin-4-amine?
The InChIKey is XIRWGXQSGJBZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2S/c14-13-16-11(15-7-8-4-2-1-3-5-8)9-6-10(18(19)20)21-12(9)17-13/h1-6H,7H2,(H,15,16,17).
What are the key properties of N-benzyl-2-chloro-6-nitrothieno[2,3-d]pyrimidin-4-amine?
N-benzyl-2-chloro-6-nitrothieno[2,3-d]pyrimidin-4-amine has a molecular weight of 320.76 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-6-nitrothieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).