7-imidazol-1-yl-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile

C12H9N7O2 — CID 110171650

IUPAC7-imidazol-1-yl-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile
SMILESCn1c(=O)c2nc(C#N)c(-n3ccnc3)nc2n(C)c1=O
InChIInChI=1S/C12H9N7O2/c1-17-10-8(11(20)18(2)12(17)21)15-7(5-13)9(16-10)19-4-3-14-6-19/h3-4,6H,1-2H3
InChIKeyHOUSYAREURUBPQ-UHFFFAOYSA-N
MW283.25 g/mol
LogP-0.92
Rot. Bonds1

About 7-imidazol-1-yl-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile

7-imidazol-1-yl-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile (PubChem CID 110171650) has the molecular formula C12H9N7O2 and a molecular weight of 283.25 g/mol. Its IUPAC name is 7-imidazol-1-yl-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile.

Molecular Properties

Compound Name7-imidazol-1-yl-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile
PubChem CID110171650
Molecular FormulaC12H9N7O2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Name7-imidazol-1-yl-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile
SMILESCn1c(=O)c2nc(C#N)c(-n3ccnc3)nc2n(C)c1=O
InChIInChI=1S/C12H9N7O2/c1-17-10-8(11(20)18(2)12(17)21)15-7(5-13)9(16-10)19-4-3-14-6-19/h3-4,6H,1-2H3
InChIKeyHOUSYAREURUBPQ-UHFFFAOYSA-N
XLogP-0.92
TPSA111.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 5-0.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

7-anilino-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile
CID 110172068
2-(6-cyano-1,3-dimethyl-2,4-dioxopteridin-7-yl)-2-ethylsulfanylacetic acid
CID 69443554
2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 20616015
5-amino-2-imidazol-1-yl-6-methylpyridine-3-carbonitrile
CID 58153486
4-[(6-imidazol-1-yl-3-pyridinyl)methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 18231342
ethyl 2-(8-imidazol-1-yl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 630402
1,3,7-trimethyl-2,4-dioxopteridine-6-carboxylic acid
CID 15359662
(5,7-dimethyl-6,8-dioxo-2-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene)cyanamide
CID 101362136
2-imidazol-1-yl-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 21001907
7-methoxy-1,3,6-trimethylpteridine-2,4-dione
CID 69440037
cyclohexane-1,2,3,4,5,6-hexone;5,6-diamino-1,3-dimethylpyrimidine-2,4-dione;5,7,15,17,26,28-hexamethyl-3,5,7,10,13,15,17,20,23,26,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,3,9,11,13,19,21,23,29-nonaene-6,8,16,18,25,27-hexone;methane;octahydrate
CID 160705661
1,3-dimethyl-8H-pyrimido[4,5-g]pteridine-2,4,9-trione
CID 135510405

Frequently Asked Questions

What is the IUPAC name of 7-imidazol-1-yl-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile?
The IUPAC name of 7-imidazol-1-yl-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile (CID 110171650) is 7-imidazol-1-yl-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile.
What is the SMILES notation for 7-imidazol-1-yl-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile?
The canonical SMILES for 7-imidazol-1-yl-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile is Cn1c(=O)c2nc(C#N)c(-n3ccnc3)nc2n(C)c1=O.
What is the InChIKey of 7-imidazol-1-yl-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile?
The InChIKey is HOUSYAREURUBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N7O2/c1-17-10-8(11(20)18(2)12(17)21)15-7(5-13)9(16-10)19-4-3-14-6-19/h3-4,6H,1-2H3.
What are the key properties of 7-imidazol-1-yl-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile?
7-imidazol-1-yl-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile has a molecular weight of 283.25 g/mol, XLogP of -0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-imidazol-1-yl-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile is sourced from PubChem (CID 110171650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).