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

C13H8ClN5O4S — CID 18460536

IUPAC2-chloro-6-nitro-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cccc(CNc2nc(Cl)nc3sc([N+](=O)[O-])cc23)c1
InChIInChI=1S/C13H8ClN5O4S/c14-13-16-11(9-5-10(19(22)23)24-12(9)17-13)15-6-7-2-1-3-8(4-7)18(20)21/h1-5H,6H2,(H,15,16,17)
InChIKeyDOERLCMYIGQOQN-UHFFFAOYSA-N
MW365.76 g/mol
LogP3.77
Rot. Bonds5

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

2-chloro-6-nitro-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 18460536) has the molecular formula C13H8ClN5O4S and a molecular weight of 365.76 g/mol. Its IUPAC name is 2-chloro-6-nitro-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-6-nitro-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID18460536
Molecular FormulaC13H8ClN5O4S
Molecular Weight365.76 g/mol
Exact Mass365.00
IUPAC Name2-chloro-6-nitro-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cccc(CNc2nc(Cl)nc3sc([N+](=O)[O-])cc23)c1
InChIInChI=1S/C13H8ClN5O4S/c14-13-16-11(9-5-10(19(22)23)24-12(9)17-13)15-6-7-2-1-3-8(4-7)18(20)21/h1-5H,6H2,(H,15,16,17)
InChIKeyDOERLCMYIGQOQN-UHFFFAOYSA-N
XLogP3.77
TPSA124.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.76
LogP ≤ 53.77
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'}

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Related Compounds

N-benzyl-2-chloro-6-nitrothieno[2,3-d]pyrimidin-4-amine
CID 18460015
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
6-chloro-N-[(3-nitrophenyl)methyl]-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460093
N-benzyl-2-chloro-6-nitroquinazolin-4-amine
CID 18326533
6-methyl-N-[(3-nitrophenyl)methyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460094
N-benzyl-2,6-dichlorothieno[2,3-d]pyrimidin-4-amine
CID 18460199
6-chloro-N-[(3-nitrophenyl)methyl]pyrazin-2-amine
CID 47453552
5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine
CID 103580153
N-[(3-bromophenyl)methyl]-2-chloro-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 103320817
6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 106194851
5-chloro-6-methyl-N-[(3-nitrophenyl)methyl]-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
CID 18686816

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-nitro-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-6-nitro-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine (CID 18460536) is 2-chloro-6-nitro-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-6-nitro-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-6-nitro-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine is O=[N+]([O-])c1cccc(CNc2nc(Cl)nc3sc([N+](=O)[O-])cc23)c1.
What is the InChIKey of 2-chloro-6-nitro-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is DOERLCMYIGQOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN5O4S/c14-13-16-11(9-5-10(19(22)23)24-12(9)17-13)15-6-7-2-1-3-8(4-7)18(20)21/h1-5H,6H2,(H,15,16,17).
What are the key properties of 2-chloro-6-nitro-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine?
2-chloro-6-nitro-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 365.76 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-nitro-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).