ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-N-propan-2-yl-6H-cyclohepta[d]pyrimidin-4-amine;molecular hydrogen

C20H29N3 — CID 142924190

IUPACethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-N-propan-2-yl-6H-cyclohepta[d]pyrimidin-4-amine;molecular hydrogen
SMILESC=C/C=C(\C=C)c1nc(NC(C)C)c2c(n1)=CC=CCC=2.CC.[H][H]
InChIInChI=1S/C18H21N3.C2H6.H2/c1-5-10-14(6-2)17-20-16-12-9-7-8-11-15(16)18(21-17)19-13(3)4;1-2;/h5-7,9-13H,1-2,8H2,3-4H3,(H,19,20,21);1-2H3;1H/b14-10+;;
InChIKeyYSJLILSLBZHTJX-YZEJZXAXSA-N
MW311.47 g/mol
LogP3.85
Rot. Bonds5

About ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-N-propan-2-yl-6H-cyclohepta[d]pyrimidin-4-amine;molecular hydrogen

ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-N-propan-2-yl-6H-cyclohepta[d]pyrimidin-4-amine;molecular hydrogen (PubChem CID 142924190) has the molecular formula C20H29N3 and a molecular weight of 311.47 g/mol. Its IUPAC name is ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-N-propan-2-yl-6H-cyclohepta[d]pyrimidin-4-amine;molecular hydrogen.

Molecular Properties

Compound Nameethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-N-propan-2-yl-6H-cyclohepta[d]pyrimidin-4-amine;molecular hydrogen
PubChem CID142924190
Molecular FormulaC20H29N3
Molecular Weight311.47 g/mol
Exact Mass311.24
IUPAC Nameethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-N-propan-2-yl-6H-cyclohepta[d]pyrimidin-4-amine;molecular hydrogen
SMILESC=C/C=C(\C=C)c1nc(NC(C)C)c2c(n1)=CC=CCC=2.CC.[H][H]
InChIInChI=1S/C18H21N3.C2H6.H2/c1-5-10-14(6-2)17-20-16-12-9-7-8-11-15(16)18(21-17)19-13(3)4;1-2;/h5-7,9-13H,1-2,8H2,3-4H3,(H,19,20,21);1-2H3;1H/b14-10+;;
InChIKeyYSJLILSLBZHTJX-YZEJZXAXSA-N
XLogP3.85
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.85
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-[(1Z)-1-fluorobuta-1,3-dien-2-yl]-5-methylidene-4-[(1E,3Z)-penta-1,3-dienyl]-4H-pyrimidin-6-amine
CID 174028718
1-N-[(3E,4Z)-6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-(aminomethylidene)-3-prop-2-enylidene-2-pyridinyl]-2-methylpropane-1,2-diamine
CID 89231364
6-ethenyl-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine
CID 90126466
2-Tert-butyl-1,8a-dihydro-1,6-naphthyridin-5-amine
CID 90254267
(4R)-6-methyl-2-[(E)-pent-2-en-3-yl]-4-prop-2-enyl-1,4-dihydropyrimidine
CID 129208626
N',2-dimethyl-N-propan-2-ylcyclohexa-1,5-diene-1-carboximidamide
CID 130220199
(3S,4E,6Z)-3-(but-1-en-2-ylamino)-N-[(3Z,7Z)-deca-3,7-dien-2-yl]-N',4-dimethylnona-4,6-dienimidamide
CID 134270356
(5E,6E)-N-propan-2-yl-5,6-bis(prop-2-enylidene)pyrimidin-4-amine
CID 134558396
5-ethenyl-N-methyl-2,3-dihydro-1H-pyridin-6-imine
CID 136489670
3-(1-aminoethenyl)-6-methylidene-7-methylimino-N-propan-2-yl-1H-azepin-4-amine
CID 136632054
(3E,5Z)-N-butyl-7-(5-ethenylimino-7-methylimino-1,2-dihydroazepin-2-yl)-N-ethylocta-3,5,7-trien-4-amine
CID 137257099
2-cyclohepta-1,3,6-trien-1-yl-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-1,4-dihydro-1,3,5-triazine
CID 137386480

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-N-propan-2-yl-6H-cyclohepta[d]pyrimidin-4-amine;molecular hydrogen?
The IUPAC name of ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-N-propan-2-yl-6H-cyclohepta[d]pyrimidin-4-amine;molecular hydrogen (CID 142924190) is ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-N-propan-2-yl-6H-cyclohepta[d]pyrimidin-4-amine;molecular hydrogen.
What is the SMILES notation for ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-N-propan-2-yl-6H-cyclohepta[d]pyrimidin-4-amine;molecular hydrogen?
The canonical SMILES for ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-N-propan-2-yl-6H-cyclohepta[d]pyrimidin-4-amine;molecular hydrogen is C=C/C=C(\C=C)c1nc(NC(C)C)c2c(n1)=CC=CCC=2.CC.[H][H].
What is the InChIKey of ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-N-propan-2-yl-6H-cyclohepta[d]pyrimidin-4-amine;molecular hydrogen?
The InChIKey is YSJLILSLBZHTJX-YZEJZXAXSA-N. The full InChI is InChI=1S/C18H21N3.C2H6.H2/c1-5-10-14(6-2)17-20-16-12-9-7-8-11-15(16)18(21-17)19-13(3)4;1-2;/h5-7,9-13H,1-2,8H2,3-4H3,(H,19,20,21);1-2H3;1H/b14-10+;;.
What are the key properties of ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-N-propan-2-yl-6H-cyclohepta[d]pyrimidin-4-amine;molecular hydrogen?
ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-N-propan-2-yl-6H-cyclohepta[d]pyrimidin-4-amine;molecular hydrogen has a molecular weight of 311.47 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-N-propan-2-yl-6H-cyclohepta[d]pyrimidin-4-amine;molecular hydrogen is sourced from PubChem (CID 142924190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).