ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-methyl-4H-pyrimidin-4-amine

C16H29N3 — CID 143449242

IUPACethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-methyl-4H-pyrimidin-4-amine
SMILESC=C/C=C\C=C(/C)N1C=CC(NC)N=C1.CC.CC
InChIInChI=1S/C12H17N3.2C2H6/c1-4-5-6-7-11(2)15-9-8-12(13-3)14-10-15;2*1-2/h4-10,12-13H,1H2,2-3H3;2*1-2H3/b6-5-,11-7+;;
InChIKeyQHXDBEWBHIJJRB-BHXAJJCLSA-N
MW263.43 g/mol
LogP4.09
Rot. Bonds4

About ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-methyl-4H-pyrimidin-4-amine

ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-methyl-4H-pyrimidin-4-amine (PubChem CID 143449242) has the molecular formula C16H29N3 and a molecular weight of 263.43 g/mol. Its IUPAC name is ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-methyl-4H-pyrimidin-4-amine.

Molecular Properties

Compound Nameethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-methyl-4H-pyrimidin-4-amine
PubChem CID143449242
Molecular FormulaC16H29N3
Molecular Weight263.43 g/mol
Exact Mass263.24
IUPAC Nameethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-methyl-4H-pyrimidin-4-amine
SMILESC=C/C=C\C=C(/C)N1C=CC(NC)N=C1.CC.CC
InChIInChI=1S/C12H17N3.2C2H6/c1-4-5-6-7-11(2)15-9-8-12(13-3)14-10-15;2*1-2/h4-10,12-13H,1H2,2-3H3;2*1-2H3/b6-5-,11-7+;;
InChIKeyQHXDBEWBHIJJRB-BHXAJJCLSA-N
XLogP4.09
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[[[(1E,3E)-4-fluorohexa-1,3,5-trienyl]amino]methyl]-N-propan-2-ylmethanimidamide
CID 145546562
N'-(1,2-dihydropyridin-2-yl)-N,N-dimethylmethanimidamide
CID 57687396
N'-(1,2-dihydropyridin-2-yl)-N,N-dimethylmethanimidamide
CID 76593341
6-ethylidene-N-methyl-1H-pyrimidin-4-amine
CID 89513878
(Z)-N-methyl-1-[4-(methylamino)-1,4-dihydropyrimidin-6-yl]ethene-1,2-diamine
CID 90451995
6-[(Z)-prop-1-enyl]-1,4-dihydropyrimidine
CID 117633539
N,6-dimethyl-N-propan-2-yl-1,4-dihydropyrimidin-4-amine
CID 118973127
N,N-dimethyl-N'-(1H-pyridin-2-ylidenemethyl)aziridine-1-carboximidamide
CID 121284502
1,1,3,3-tetramethyl-2-(1H-pyridin-2-ylidenemethyl)guanidine
CID 121284507
N'-(1-amino-2-methylprop-2-enyl)-N-[(3Z)-penta-1,3-dien-2-yl]methanimidamide
CID 123298095
(N-hexa-2,4-dien-3-yl-N'-methylcarbamimidoyl)-methylidene-(1-methyl-2H-pyridin-5-yl)azanium
CID 123392654
N'-ethyl-N-[(2E)-penta-2,4-dien-2-yl]methanimidamide
CID 129253260

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-methyl-4H-pyrimidin-4-amine?
The IUPAC name of ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-methyl-4H-pyrimidin-4-amine (CID 143449242) is ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-methyl-4H-pyrimidin-4-amine.
What is the SMILES notation for ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-methyl-4H-pyrimidin-4-amine?
The canonical SMILES for ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-methyl-4H-pyrimidin-4-amine is C=C/C=C\C=C(/C)N1C=CC(NC)N=C1.CC.CC.
What is the InChIKey of ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-methyl-4H-pyrimidin-4-amine?
The InChIKey is QHXDBEWBHIJJRB-BHXAJJCLSA-N. The full InChI is InChI=1S/C12H17N3.2C2H6/c1-4-5-6-7-11(2)15-9-8-12(13-3)14-10-15;2*1-2/h4-10,12-13H,1H2,2-3H3;2*1-2H3/b6-5-,11-7+;;.
What are the key properties of ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-methyl-4H-pyrimidin-4-amine?
ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-methyl-4H-pyrimidin-4-amine has a molecular weight of 263.43 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-methyl-4H-pyrimidin-4-amine is sourced from PubChem (CID 143449242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).