4-[[2-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzene-1,2-dicarbonitrile

C14H13N7 — CID 107795039

IUPAC4-[[2-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzene-1,2-dicarbonitrile
SMILESCCNc1cc(Nc2ccc(C#N)c(C#N)c2)nc(N)n1
InChIInChI=1S/C14H13N7/c1-2-18-12-6-13(21-14(17)20-12)19-11-4-3-9(7-15)10(5-11)8-16/h3-6H,2H2,1H3,(H4,17,18,19,20,21)
InChIKeyDNOKJWHHLMYCLC-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.98
Rot. Bonds4

About 4-[[2-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzene-1,2-dicarbonitrile

4-[[2-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzene-1,2-dicarbonitrile (PubChem CID 107795039) has the molecular formula C14H13N7 and a molecular weight of 279.31 g/mol. Its IUPAC name is 4-[[2-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[[2-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzene-1,2-dicarbonitrile
PubChem CID107795039
Molecular FormulaC14H13N7
Molecular Weight279.31 g/mol
Exact Mass279.12
IUPAC Name4-[[2-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzene-1,2-dicarbonitrile
SMILESCCNc1cc(Nc2ccc(C#N)c(C#N)c2)nc(N)n1
InChIInChI=1S/C14H13N7/c1-2-18-12-6-13(21-14(17)20-12)19-11-4-3-9(7-15)10(5-11)8-16/h3-6H,2H2,1H3,(H4,17,18,19,20,21)
InChIKeyDNOKJWHHLMYCLC-UHFFFAOYSA-N
XLogP1.98
TPSA123.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[[2-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzene-1,2-dicarbonitrile (CID 107795039) is 4-[[2-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[[2-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[[2-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzene-1,2-dicarbonitrile is CCNc1cc(Nc2ccc(C#N)c(C#N)c2)nc(N)n1.
What is the InChIKey of 4-[[2-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzene-1,2-dicarbonitrile?
The InChIKey is DNOKJWHHLMYCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7/c1-2-18-12-6-13(21-14(17)20-12)19-11-4-3-9(7-15)10(5-11)8-16/h3-6H,2H2,1H3,(H4,17,18,19,20,21).
What are the key properties of 4-[[2-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzene-1,2-dicarbonitrile?
4-[[2-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzene-1,2-dicarbonitrile has a molecular weight of 279.31 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107795039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).