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

C14H11Cl2N7 — CID 19141284

IUPAC2-[[5-amino-6-(2,3-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1ncnc(Nc2cccc(Cl)c2Cl)c1N
InChIInChI=1S/C14H11Cl2N7/c15-9-2-1-3-10(11(9)16)22-13-12(19)14(21-8-20-13)23(6-4-17)7-5-18/h1-3,8H,6-7,19H2,(H,20,21,22)
InChIKeyUTWMRNNZBYYPMF-UHFFFAOYSA-N
MW348.20 g/mol
LogP2.96
Rot. Bonds5

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

2-[[5-amino-6-(2,3-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile (PubChem CID 19141284) has the molecular formula C14H11Cl2N7 and a molecular weight of 348.20 g/mol. Its IUPAC name is 2-[[5-amino-6-(2,3-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[[5-amino-6-(2,3-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
PubChem CID19141284
Molecular FormulaC14H11Cl2N7
Molecular Weight348.20 g/mol
Exact Mass347.05
IUPAC Name2-[[5-amino-6-(2,3-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1ncnc(Nc2cccc(Cl)c2Cl)c1N
InChIInChI=1S/C14H11Cl2N7/c15-9-2-1-3-10(11(9)16)22-13-12(19)14(21-8-20-13)23(6-4-17)7-5-18/h1-3,8H,6-7,19H2,(H,20,21,22)
InChIKeyUTWMRNNZBYYPMF-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-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 19141292
2-[[5-amino-6-(3,5-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 22544927
6-N-(2,3-dichlorophenyl)-4-N-(2,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 19146699
2-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 22541854
6-N-(3-chlorophenyl)-4-N-(2,3-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 19146835
2-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 23483951
2-[[5-amino-6-[(4-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 19141313
4-N,6-N-bis(2-chlorophenyl)pyrimidine-4,5,6-triamine
CID 19147893
6-N-(2,3-dichlorophenyl)-4-N-(2,5-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 22547040
4-N-(2,3-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 19142390
4-N-(2,3-dichlorophenyl)-6-N-(4-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 19146842
6-N-(2,3-dichlorophenyl)-4-N-(2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19142849

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-6-(2,3-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[[5-amino-6-(2,3-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile (CID 19141284) is 2-[[5-amino-6-(2,3-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[[5-amino-6-(2,3-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[[5-amino-6-(2,3-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile is N#CCN(CC#N)c1ncnc(Nc2cccc(Cl)c2Cl)c1N.
What is the InChIKey of 2-[[5-amino-6-(2,3-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The InChIKey is UTWMRNNZBYYPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N7/c15-9-2-1-3-10(11(9)16)22-13-12(19)14(21-8-20-13)23(6-4-17)7-5-18/h1-3,8H,6-7,19H2,(H,20,21,22).
What are the key properties of 2-[[5-amino-6-(2,3-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
2-[[5-amino-6-(2,3-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-(2,3-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 19141284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).