1-[(1E,3Z)-1,4-diamino-5-methylhexa-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane

C13H24N4O2 — CID 166112620

IUPAC1-[(1E,3Z)-1,4-diamino-5-methylhexa-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane
SMILESCC.CC(C)/C(N)=C/C(=C\N)N1CCC(=O)NC1=O
InChIInChI=1S/C11H18N4O2.C2H6/c1-7(2)9(13)5-8(6-12)15-4-3-10(16)14-11(15)17;1-2/h5-7H,3-4,12-13H2,1-2H3,(H,14,16,17);1-2H3/b8-6+,9-5-;
InChIKeyKWCAUQMNEDLTMD-SCAINISCSA-N
MW268.36 g/mol
LogP1.25
Rot. Bonds3

About 1-[(1E,3Z)-1,4-diamino-5-methylhexa-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane

1-[(1E,3Z)-1,4-diamino-5-methylhexa-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane (PubChem CID 166112620) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-[(1E,3Z)-1,4-diamino-5-methylhexa-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane.

Molecular Properties

Compound Name1-[(1E,3Z)-1,4-diamino-5-methylhexa-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane
PubChem CID166112620
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Name1-[(1E,3Z)-1,4-diamino-5-methylhexa-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane
SMILESCC.CC(C)/C(N)=C/C(=C\N)N1CCC(=O)NC1=O
InChIInChI=1S/C11H18N4O2.C2H6/c1-7(2)9(13)5-8(6-12)15-4-3-10(16)14-11(15)17;1-2/h5-7H,3-4,12-13H2,1-2H3,(H,14,16,17);1-2H3/b8-6+,9-5-;
InChIKeyKWCAUQMNEDLTMD-SCAINISCSA-N
XLogP1.25
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1,1-diethylurea
CID 60472215
3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1,1-dimethylurea
CID 72060937
2,4-diamino-N,1-bis[1-(dimethylamino)propyl]-6-oxopyridine-3-carboxamide
CID 70431193
2-(3-butyl-2,4-dioxo-1H-pyrimidin-6-yl)propanamide
CID 71019134
N-[3-(diaminomethylideneamino)propyl]-3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propanamide
CID 123225761
3-(1-Methyl-6-methylidene-2,4-dioxo-1,3-diazinan-5-ylidene)-3-[methyl(propyl)amino]propanamide
CID 123239471
3-amino-N-[3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide
CID 123838558
4a,5-dihydro-1H-pyrimido[4,5-a]indolizine-2,4-dione
CID 141415549
4a,5,7,8-tetrahydro-1H-pyrimido[4,5-a]indolizine-2,4-dione
CID 141415558
1-(3-Methyl-3-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-1,3-diazinane-2,4-dione
CID 156187733
1-(3-Ethyl-3-methylcyclohepta-1,4,6-trien-1-yl)-1,3-diazinane-2,4-dione
CID 156187734
1-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)-1,3-diazinane-2,4-dione
CID 166112948

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3Z)-1,4-diamino-5-methylhexa-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane?
The IUPAC name of 1-[(1E,3Z)-1,4-diamino-5-methylhexa-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane (CID 166112620) is 1-[(1E,3Z)-1,4-diamino-5-methylhexa-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane.
What is the SMILES notation for 1-[(1E,3Z)-1,4-diamino-5-methylhexa-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane?
The canonical SMILES for 1-[(1E,3Z)-1,4-diamino-5-methylhexa-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane is CC.CC(C)/C(N)=C/C(=C\N)N1CCC(=O)NC1=O.
What is the InChIKey of 1-[(1E,3Z)-1,4-diamino-5-methylhexa-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane?
The InChIKey is KWCAUQMNEDLTMD-SCAINISCSA-N. The full InChI is InChI=1S/C11H18N4O2.C2H6/c1-7(2)9(13)5-8(6-12)15-4-3-10(16)14-11(15)17;1-2/h5-7H,3-4,12-13H2,1-2H3,(H,14,16,17);1-2H3/b8-6+,9-5-;.
What are the key properties of 1-[(1E,3Z)-1,4-diamino-5-methylhexa-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane?
1-[(1E,3Z)-1,4-diamino-5-methylhexa-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane has a molecular weight of 268.36 g/mol, XLogP of 1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3Z)-1,4-diamino-5-methylhexa-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane is sourced from PubChem (CID 166112620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).