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

C14H11Cl2N7 — CID 22544927

IUPAC2-[[5-amino-6-(3,5-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1ncnc(Nc2cc(Cl)cc(Cl)c2)c1N
InChIInChI=1S/C14H11Cl2N7/c15-9-5-10(16)7-11(6-9)22-13-12(19)14(21-8-20-13)23(3-1-17)4-2-18/h5-8H,3-4,19H2,(H,20,21,22)
InChIKeyLOBMJSRGJGSNBN-UHFFFAOYSA-N
MW348.20 g/mol
LogP2.96
Rot. Bonds5

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

2-[[5-amino-6-(3,5-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile (PubChem CID 22544927) has the molecular formula C14H11Cl2N7 and a molecular weight of 348.20 g/mol. Its IUPAC name is 2-[[5-amino-6-(3,5-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[[5-amino-6-(3,5-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
PubChem CID22544927
Molecular FormulaC14H11Cl2N7
Molecular Weight348.20 g/mol
Exact Mass347.05
IUPAC Name2-[[5-amino-6-(3,5-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1ncnc(Nc2cc(Cl)cc(Cl)c2)c1N
InChIInChI=1S/C14H11Cl2N7/c15-9-5-10(16)7-11(6-9)22-13-12(19)14(21-8-20-13)23(3-1-17)4-2-18/h5-8H,3-4,19H2,(H,20,21,22)
InChIKeyLOBMJSRGJGSNBN-UHFFFAOYSA-N
XLogP2.96
TPSA114.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[cyanomethyl-[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23483512
2-[[5-amino-6-(2,3-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 19141284
2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 19141292
2-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 22541854
6-N-(2,4-dichlorophenyl)-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544993
dimethyl 5-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547605
2-[[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 23493321
6-N-(3-chlorophenyl)-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544979
6-N-(4-bromophenyl)-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544983
6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544891
6-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine
CID 19136830
2-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 19136533

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-6-(3,5-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[[5-amino-6-(3,5-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile (CID 22544927) is 2-[[5-amino-6-(3,5-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[[5-amino-6-(3,5-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[[5-amino-6-(3,5-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile is N#CCN(CC#N)c1ncnc(Nc2cc(Cl)cc(Cl)c2)c1N.
What is the InChIKey of 2-[[5-amino-6-(3,5-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The InChIKey is LOBMJSRGJGSNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N7/c15-9-5-10(16)7-11(6-9)22-13-12(19)14(21-8-20-13)23(3-1-17)4-2-18/h5-8H,3-4,19H2,(H,20,21,22).
What are the key properties of 2-[[5-amino-6-(3,5-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
2-[[5-amino-6-(3,5-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile has a molecular weight of 348.20 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-6-(3,5-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 22544927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).