5,6-dioxopyrimido[5,4-h]quinazoline-2,4,7,9-tetracarbonitrile

C14N8O2 — CID 70451325

IUPAC5,6-dioxopyrimido[5,4-h]quinazoline-2,4,7,9-tetracarbonitrile
SMILESN#Cc1nc(C#N)c2c(n1)-c1nc(C#N)nc(C#N)c1C(=O)C2=O
InChIInChI=1S/C14N8O2/c15-1-5-9-11(21-7(3-17)19-5)12-10(14(24)13(9)23)6(2-16)20-8(4-18)22-12
InChIKeyTWOJTRVJZMNVQK-UHFFFAOYSA-N
MW312.21 g/mol
LogP-0.20
Rot. Bonds

About 5,6-dioxopyrimido[5,4-h]quinazoline-2,4,7,9-tetracarbonitrile

5,6-dioxopyrimido[5,4-h]quinazoline-2,4,7,9-tetracarbonitrile (PubChem CID 70451325) has the molecular formula C14N8O2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 5,6-dioxopyrimido[5,4-h]quinazoline-2,4,7,9-tetracarbonitrile.

Molecular Properties

Compound Name5,6-dioxopyrimido[5,4-h]quinazoline-2,4,7,9-tetracarbonitrile
PubChem CID70451325
Molecular FormulaC14N8O2
Molecular Weight312.21 g/mol
Exact Mass312.01
IUPAC Name5,6-dioxopyrimido[5,4-h]quinazoline-2,4,7,9-tetracarbonitrile
SMILESN#Cc1nc(C#N)c2c(n1)-c1nc(C#N)nc(C#N)c1C(=O)C2=O
InChIInChI=1S/C14N8O2/c15-1-5-9-11(21-7(3-17)19-5)12-10(14(24)13(9)23)6(2-16)20-8(4-18)22-12
InChIKeyTWOJTRVJZMNVQK-UHFFFAOYSA-N
XLogP-0.20
TPSA180.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,6,10,11,15,17-hexacarbonitrile
CID 70451310
6-isocyanato-1,3,5-triazine-2,4-dicarbonitrile
CID 89268615
4-phenylquinazoline-2-carbonitrile
CID 15424970
16,17-diisocyano-3,5,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,6,10,11-tetracarbonitrile
CID 153470848
4-(3-cyano-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazole-3-carbonitrile
CID 10726262
3,5,6-triphenylpyrazine-2-carbonitrile
CID 134914114
6-iodo-9-oxoindeno[1,2-b]pyrazine-2,3-dicarbonitrile
CID 70987446
7-iodo-9-oxoindeno[1,2-b]pyrazine-2,3-dicarbonitrile
CID 70987426
7-oxo-6-phosphanyl-5H-pyrrolo[3,4-d]pyrimidine-2-carbonitrile
CID 130335747
4,7-diphenyl-2H-triazolo[4,5-c]pyridine-6-carbonitrile
CID 13077761
5-[(Z)-cyano-[(8Z)-8-[cyano-(2,4,6-tricyanopyrimidin-5-yl)methylidene]quinoxalin-5-ylidene]methyl]pyrimidine-2,4,6-tricarbonitrile
CID 170403983
1,3,4,7-tetraphenylthieno[3,4-c]pyridine-6-carbonitrile
CID 13154154

Frequently Asked Questions

What is the IUPAC name of 5,6-dioxopyrimido[5,4-h]quinazoline-2,4,7,9-tetracarbonitrile?
The IUPAC name of 5,6-dioxopyrimido[5,4-h]quinazoline-2,4,7,9-tetracarbonitrile (CID 70451325) is 5,6-dioxopyrimido[5,4-h]quinazoline-2,4,7,9-tetracarbonitrile.
What is the SMILES notation for 5,6-dioxopyrimido[5,4-h]quinazoline-2,4,7,9-tetracarbonitrile?
The canonical SMILES for 5,6-dioxopyrimido[5,4-h]quinazoline-2,4,7,9-tetracarbonitrile is N#Cc1nc(C#N)c2c(n1)-c1nc(C#N)nc(C#N)c1C(=O)C2=O.
What is the InChIKey of 5,6-dioxopyrimido[5,4-h]quinazoline-2,4,7,9-tetracarbonitrile?
The InChIKey is TWOJTRVJZMNVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14N8O2/c15-1-5-9-11(21-7(3-17)19-5)12-10(14(24)13(9)23)6(2-16)20-8(4-18)22-12.
What are the key properties of 5,6-dioxopyrimido[5,4-h]quinazoline-2,4,7,9-tetracarbonitrile?
5,6-dioxopyrimido[5,4-h]quinazoline-2,4,7,9-tetracarbonitrile has a molecular weight of 312.21 g/mol, XLogP of -0.20, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dioxopyrimido[5,4-h]quinazoline-2,4,7,9-tetracarbonitrile is sourced from PubChem (CID 70451325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).