2-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile

C15H12ClN7O2 — CID 23483951

IUPAC2-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
SMILESCc1c(Cl)cccc1Nc1ncnc(N(CC#N)CC#N)c1[N+](=O)[O-]
InChIInChI=1S/C15H12ClN7O2/c1-10-11(16)3-2-4-12(10)21-14-13(23(24)25)15(20-9-19-14)22(7-5-17)8-6-18/h2-4,9H,7-8H2,1H3,(H,19,20,21)
InChIKeyAUEPESHEJSTSHD-UHFFFAOYSA-N
MW357.76 g/mol
LogP2.94
Rot. Bonds6

About 2-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile

2-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile (PubChem CID 23483951) has the molecular formula C15H12ClN7O2 and a molecular weight of 357.76 g/mol. Its IUPAC name is 2-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
PubChem CID23483951
Molecular FormulaC15H12ClN7O2
Molecular Weight357.76 g/mol
Exact Mass357.07
IUPAC Name2-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
SMILESCc1c(Cl)cccc1Nc1ncnc(N(CC#N)CC#N)c1[N+](=O)[O-]
InChIInChI=1S/C15H12ClN7O2/c1-10-11(16)3-2-4-12(10)21-14-13(23(24)25)15(20-9-19-14)22(7-5-17)8-6-18/h2-4,9H,7-8H2,1H3,(H,19,20,21)
InChIKeyAUEPESHEJSTSHD-UHFFFAOYSA-N
XLogP2.94
TPSA131.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

2-[cyanomethyl-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23493294
2-[[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 23493321
2-[cyanomethyl-[6-(2,5-dimethylanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23485659
2-[(6-anilino-5-nitropyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile
CID 23493315
4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483963
2-[cyanomethyl-[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23483512
6-N-(3-chloro-2-methylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23483919
6-N-(2-chlorophenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23492976
4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23484098
3-[2-cyanoethyl-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]propanenitrile
CID 23493462
N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 23493359
4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 23484007

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile (CID 23483951) is 2-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile is Cc1c(Cl)cccc1Nc1ncnc(N(CC#N)CC#N)c1[N+](=O)[O-].
What is the InChIKey of 2-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The InChIKey is AUEPESHEJSTSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN7O2/c1-10-11(16)3-2-4-12(10)21-14-13(23(24)25)15(20-9-19-14)22(7-5-17)8-6-18/h2-4,9H,7-8H2,1H3,(H,19,20,21).
What are the key properties of 2-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
2-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile has a molecular weight of 357.76 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 23483951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).