2-[cyanomethyl-[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile

C14H9Cl2N7O2 — CID 23483512

IUPAC2-[cyanomethyl-[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
SMILESN#CCN(CC#N)c1ncnc(Nc2cc(Cl)cc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H9Cl2N7O2/c15-9-5-10(16)7-11(6-9)21-13-12(23(24)25)14(20-8-19-13)22(3-1-17)4-2-18/h5-8H,3-4H2,(H,19,20,21)
InChIKeyYKRKNALVKJCLCY-UHFFFAOYSA-N
MW378.18 g/mol
LogP3.29
Rot. Bonds6

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

2-[cyanomethyl-[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile (PubChem CID 23483512) has the molecular formula C14H9Cl2N7O2 and a molecular weight of 378.18 g/mol. Its IUPAC name is 2-[cyanomethyl-[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
PubChem CID23483512
Molecular FormulaC14H9Cl2N7O2
Molecular Weight378.18 g/mol
Exact Mass377.02
IUPAC Name2-[cyanomethyl-[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
SMILESN#CCN(CC#N)c1ncnc(Nc2cc(Cl)cc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H9Cl2N7O2/c15-9-5-10(16)7-11(6-9)21-13-12(23(24)25)14(20-8-19-13)22(3-1-17)4-2-18/h5-8H,3-4H2,(H,19,20,21)
InChIKeyYKRKNALVKJCLCY-UHFFFAOYSA-N
XLogP3.29
TPSA131.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.18
LogP ≤ 53.29
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-[[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 23493321
2-[(6-anilino-5-nitropyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile
CID 23493315
2-[[5-amino-6-(3,5-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 22544927
4-[[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23493421
2-[cyanomethyl-[6-(2,5-dimethylanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23485659
2-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 23483951
2-[cyanomethyl-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23493294
N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 23493359
2-[[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 23493311
N-(3,5-dichlorophenyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 23483587
3-[[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 23493552
N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23493345

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile (CID 23483512) is 2-[cyanomethyl-[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile is N#CCN(CC#N)c1ncnc(Nc2cc(Cl)cc(Cl)c2)c1[N+](=O)[O-].
What is the InChIKey of 2-[cyanomethyl-[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile?
The InChIKey is YKRKNALVKJCLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N7O2/c15-9-5-10(16)7-11(6-9)21-13-12(23(24)25)14(20-8-19-13)22(3-1-17)4-2-18/h5-8H,3-4H2,(H,19,20,21).
What are the key properties of 2-[cyanomethyl-[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile?
2-[cyanomethyl-[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile has a molecular weight of 378.18 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile is sourced from PubChem (CID 23483512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).