2-[[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile

C13H9BrN8O2 — CID 23493311

IUPAC2-[[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1ncnc(Nc2ccc(Br)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C13H9BrN8O2/c14-9-1-2-10(17-7-9)20-12-11(22(23)24)13(19-8-18-12)21(5-3-15)6-4-16/h1-2,7-8H,5-6H2,(H,17,18,19,20)
InChIKeyUWVRVRFWYCZQKD-UHFFFAOYSA-N
MW389.17 g/mol
LogP2.14
Rot. Bonds6

About 2-[[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile

2-[[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile (PubChem CID 23493311) has the molecular formula C13H9BrN8O2 and a molecular weight of 389.17 g/mol. Its IUPAC name is 2-[[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
PubChem CID23493311
Molecular FormulaC13H9BrN8O2
Molecular Weight389.17 g/mol
Exact Mass388.00
IUPAC Name2-[[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1ncnc(Nc2ccc(Br)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C13H9BrN8O2/c14-9-1-2-10(17-7-9)20-12-11(22(23)24)13(19-8-18-12)21(5-3-15)6-4-16/h1-2,7-8H,5-6H2,(H,17,18,19,20)
InChIKeyUWVRVRFWYCZQKD-UHFFFAOYSA-N
XLogP2.14
TPSA144.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.17
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile 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

2-[(6-anilino-5-nitropyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile
CID 23493315
2-[cyanomethyl-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23493294
2-[cyanomethyl-[6-(2,5-dimethylanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23485659
2-[cyanomethyl-[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23483512
4-[[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23493421
2-[[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 23493321
2-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 23483951
3-[[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 23493552
6-N-(5-bromo-2-pyridinyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485703
N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23493345
4-N-(5-bromo-2-pyridinyl)-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22531303
6-N-(5-bromo-2-pyridinyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22527083

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile (CID 23493311) is 2-[[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile is N#CCN(CC#N)c1ncnc(Nc2ccc(Br)cn2)c1[N+](=O)[O-].
What is the InChIKey of 2-[[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The InChIKey is UWVRVRFWYCZQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN8O2/c14-9-1-2-10(17-7-9)20-12-11(22(23)24)13(19-8-18-12)21(5-3-15)6-4-16/h1-2,7-8H,5-6H2,(H,17,18,19,20).
What are the key properties of 2-[[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
2-[[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile has a molecular weight of 389.17 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 23493311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).