ethane;(5E,6E)-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6-bis(prop-2-enylidene)pyrimidin-4-amine

C21H31N3 — CID 142814888

IUPACethane;(5E,6E)-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6-bis(prop-2-enylidene)pyrimidin-4-amine
SMILESC=C/C=C\C(=C/C)Nc1ncnc(=C/C=C)/c1=C\C=C.CC.CC
InChIInChI=1S/C17H19N3.2C2H6/c1-5-9-12-14(8-4)20-17-15(10-6-2)16(11-7-3)18-13-19-17;2*1-2/h5-13H,1-3H2,4H3,(H,18,19,20);2*1-2H3/b12-9-,14-8+,15-10+,16-11+;;
InChIKeyZCJXHYSOLASSOU-VNDGLMPWSA-N
MW325.50 g/mol
LogP4.52
Rot. Bonds6

About ethane;(5E,6E)-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6-bis(prop-2-enylidene)pyrimidin-4-amine

ethane;(5E,6E)-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6-bis(prop-2-enylidene)pyrimidin-4-amine (PubChem CID 142814888) has the molecular formula C21H31N3 and a molecular weight of 325.50 g/mol. Its IUPAC name is ethane;(5E,6E)-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6-bis(prop-2-enylidene)pyrimidin-4-amine.

Molecular Properties

Compound Nameethane;(5E,6E)-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6-bis(prop-2-enylidene)pyrimidin-4-amine
PubChem CID142814888
Molecular FormulaC21H31N3
Molecular Weight325.50 g/mol
Exact Mass325.25
IUPAC Nameethane;(5E,6E)-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6-bis(prop-2-enylidene)pyrimidin-4-amine
SMILESC=C/C=C\C(=C/C)Nc1ncnc(=C/C=C)/c1=C\C=C.CC.CC
InChIInChI=1S/C17H19N3.2C2H6/c1-5-9-12-14(8-4)20-17-15(10-6-2)16(11-7-3)18-13-19-17;2*1-2/h5-13H,1-3H2,4H3,(H,18,19,20);2*1-2H3/b12-9-,14-8+,15-10+,16-11+;;
InChIKeyZCJXHYSOLASSOU-VNDGLMPWSA-N
XLogP4.52
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 54.52
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-(2-fluoropropan-2-yl)-2-methyl-6-methylidene-1,5-dihydropyrrolo[2,3-b]pyridin-3-amine
CID 137305119
N'-[(3E,5Z)-7-fluoro-2-methylhepta-1,3,5-trien-3-yl]-N-[(3E)-penta-1,3-dien-3-yl]butanimidamide
CID 139418781
(6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-5-propan-2-ylidenepyridin-2-amine
CID 156033214
N-[(1Z)-1-fluorobuta-1,3-dien-2-yl]-5-methylidene-4-[(1E,3Z)-penta-1,3-dienyl]-4H-pyrimidin-6-amine
CID 174028718
(6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-5-methylidenepyridin-2-amine
CID 155584311
2-tert-butyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 89000850
2-methyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 89230064
2-But-1-en-2-yl-6-propan-2-yl-1,4-dihydropyrimidine
CID 90865640
5-ethyl-3-methylidene-N-prop-1-en-2-ylpyrrol-2-amine
CID 123749804
(4R)-6-methyl-2-[(E)-pent-2-en-3-yl]-4-prop-2-enyl-1,4-dihydropyrimidine
CID 129208626
(Z)-N'-methyl-4-methylidene-N-prop-1-en-2-ylhex-2-enimidamide
CID 132125351
(5E,6E)-5-ethylidene-6-prop-2-enylidenepyrimidin-4-amine
CID 134443369

Frequently Asked Questions

What is the IUPAC name of ethane;(5E,6E)-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6-bis(prop-2-enylidene)pyrimidin-4-amine?
The IUPAC name of ethane;(5E,6E)-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6-bis(prop-2-enylidene)pyrimidin-4-amine (CID 142814888) is ethane;(5E,6E)-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6-bis(prop-2-enylidene)pyrimidin-4-amine.
What is the SMILES notation for ethane;(5E,6E)-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6-bis(prop-2-enylidene)pyrimidin-4-amine?
The canonical SMILES for ethane;(5E,6E)-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6-bis(prop-2-enylidene)pyrimidin-4-amine is C=C/C=C\C(=C/C)Nc1ncnc(=C/C=C)/c1=C\C=C.CC.CC.
What is the InChIKey of ethane;(5E,6E)-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6-bis(prop-2-enylidene)pyrimidin-4-amine?
The InChIKey is ZCJXHYSOLASSOU-VNDGLMPWSA-N. The full InChI is InChI=1S/C17H19N3.2C2H6/c1-5-9-12-14(8-4)20-17-15(10-6-2)16(11-7-3)18-13-19-17;2*1-2/h5-13H,1-3H2,4H3,(H,18,19,20);2*1-2H3/b12-9-,14-8+,15-10+,16-11+;;.
What are the key properties of ethane;(5E,6E)-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6-bis(prop-2-enylidene)pyrimidin-4-amine?
ethane;(5E,6E)-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6-bis(prop-2-enylidene)pyrimidin-4-amine has a molecular weight of 325.50 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5E,6E)-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6-bis(prop-2-enylidene)pyrimidin-4-amine is sourced from PubChem (CID 142814888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).