4-heptan-2-ylimino-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile

C14H22N4O2 — CID 137270065

IUPAC4-heptan-2-ylimino-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile
SMILESCCCCCC(C)/N=C1\C(C#N)C(=O)N(C)C(=O)N1C
InChIInChI=1S/C14H22N4O2/c1-5-6-7-8-10(2)16-12-11(9-15)13(19)18(4)14(20)17(12)3/h10-11H,5-8H2,1-4H3/b16-12+
InChIKeyUGLPHFZLGOLZRX-FOWTUZBSSA-N
MW278.36 g/mol
LogP2.02
Rot. Bonds5

About 4-heptan-2-ylimino-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile

4-heptan-2-ylimino-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile (PubChem CID 137270065) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-heptan-2-ylimino-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile.

Molecular Properties

Compound Name4-heptan-2-ylimino-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile
PubChem CID137270065
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name4-heptan-2-ylimino-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile
SMILESCCCCCC(C)/N=C1\C(C#N)C(=O)N(C)C(=O)N1C
InChIInChI=1S/C14H22N4O2/c1-5-6-7-8-10(2)16-12-11(9-15)13(19)18(4)14(20)17(12)3/h10-11H,5-8H2,1-4H3/b16-12+
InChIKeyUGLPHFZLGOLZRX-FOWTUZBSSA-N
XLogP2.02
TPSA76.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-5-pentyl-1,3-diazinane-2,4,6-trione
CID 67314603
1,3-dimethyl-2,4-dioxo-6-[(2-phenoxyphenyl)methylimino]-1,3-diazinane-5-carbonitrile
CID 137262413
4-[(1-benzylpiperidin-2-yl)methylimino]-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile
CID 137275729
5-butan-2-yl-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 23875
(2S)-2-isocyanatooctane
CID 7018274
di(octan-2-yl)diazene
CID 139695075
1,3-dimethyl-4-morpholin-4-ium-4-ylidene-2,6-dioxo-1,3-diazinane-5-carbonitrile
CID 73395350
[(4R)-4-[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-phenylmethylidene]amino]pentyl]-diethylazanium
CID 7336422
1-heptan-2-ylpyrrole-2,5-dione
CID 22388775
(2S)-2-azidononane
CID 102115708
21-methylhentriacontanenitrile
CID 527382
1,3-dimethyl-5-propanoyl-1,3-diazinane-2,4,6-trione
CID 74684234

Frequently Asked Questions

What is the IUPAC name of 4-heptan-2-ylimino-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile?
The IUPAC name of 4-heptan-2-ylimino-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile (CID 137270065) is 4-heptan-2-ylimino-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile.
What is the SMILES notation for 4-heptan-2-ylimino-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile?
The canonical SMILES for 4-heptan-2-ylimino-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile is CCCCCC(C)/N=C1\C(C#N)C(=O)N(C)C(=O)N1C.
What is the InChIKey of 4-heptan-2-ylimino-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile?
The InChIKey is UGLPHFZLGOLZRX-FOWTUZBSSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-5-6-7-8-10(2)16-12-11(9-15)13(19)18(4)14(20)17(12)3/h10-11H,5-8H2,1-4H3/b16-12+.
What are the key properties of 4-heptan-2-ylimino-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile?
4-heptan-2-ylimino-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile has a molecular weight of 278.36 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptan-2-ylimino-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile is sourced from PubChem (CID 137270065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).