ethane;5-[2-[1-(5-ethyl-6-methylpyrimidin-4-yl)ethenylamino]ethyl]-N-methyl-2-propylcyclohepta-1,3,6-trien-1-amine;(E)-prop-1-en-1-amine

C27H45N5 — CID 143342676

IUPACethane;5-[2-[1-(5-ethyl-6-methylpyrimidin-4-yl)ethenylamino]ethyl]-N-methyl-2-propylcyclohepta-1,3,6-trien-1-amine;(E)-prop-1-en-1-amine
SMILESC/C=C/N.C=C(NCCC1C=CC(CCC)=C(NC)C=C1)c1ncnc(C)c1CC.CC
InChIInChI=1S/C22H32N4.C3H7N.C2H6/c1-6-8-19-11-9-18(10-12-21(19)23-5)13-14-24-17(4)22-20(7-2)16(3)25-15-26-22;1-2-3-4;1-2/h9-12,15,18,23-24H,4,6-8,13-14H2,1-3,5H3;2-3H,4H2,1H3;1-2H3/b;3-2+;
InChIKeyALUGEAKLNOZQFQ-VQSZBRBVSA-N
MW439.69 g/mol
LogP5.82
Rot. Bonds9

About ethane;5-[2-[1-(5-ethyl-6-methylpyrimidin-4-yl)ethenylamino]ethyl]-N-methyl-2-propylcyclohepta-1,3,6-trien-1-amine;(E)-prop-1-en-1-amine

ethane;5-[2-[1-(5-ethyl-6-methylpyrimidin-4-yl)ethenylamino]ethyl]-N-methyl-2-propylcyclohepta-1,3,6-trien-1-amine;(E)-prop-1-en-1-amine (PubChem CID 143342676) has the molecular formula C27H45N5 and a molecular weight of 439.69 g/mol. Its IUPAC name is ethane;5-[2-[1-(5-ethyl-6-methylpyrimidin-4-yl)ethenylamino]ethyl]-N-methyl-2-propylcyclohepta-1,3,6-trien-1-amine;(E)-prop-1-en-1-amine.

Molecular Properties

Compound Nameethane;5-[2-[1-(5-ethyl-6-methylpyrimidin-4-yl)ethenylamino]ethyl]-N-methyl-2-propylcyclohepta-1,3,6-trien-1-amine;(E)-prop-1-en-1-amine
PubChem CID143342676
Molecular FormulaC27H45N5
Molecular Weight439.69 g/mol
Exact Mass439.37
IUPAC Nameethane;5-[2-[1-(5-ethyl-6-methylpyrimidin-4-yl)ethenylamino]ethyl]-N-methyl-2-propylcyclohepta-1,3,6-trien-1-amine;(E)-prop-1-en-1-amine
SMILESC/C=C/N.C=C(NCCC1C=CC(CCC)=C(NC)C=C1)c1ncnc(C)c1CC.CC
InChIInChI=1S/C22H32N4.C3H7N.C2H6/c1-6-8-19-11-9-18(10-12-21(19)23-5)13-14-24-17(4)22-20(7-2)16(3)25-15-26-22;1-2-3-4;1-2/h9-12,15,18,23-24H,4,6-8,13-14H2,1-3,5H3;2-3H,4H2,1H3;1-2H3/b;3-2+;
InChIKeyALUGEAKLNOZQFQ-VQSZBRBVSA-N
XLogP5.82
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.69
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethane;5-[2-[1-(5-ethyl-6-methylpyrimidin-4-yl)ethenylamino]ethyl]-N-methyl-2-propylcyclohepta-1,3,6-trien-1-amine;(E)-prop-1-en-1-amine with MolForge

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Related Compounds

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CID 90990204
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CID 123384639
CID 123384639
CID 123456884
CID 123456884
CID 123714202
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CID 123981911
CID 123981911
CID 130283095
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CID 132038991
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CID 134365051
CID 134365051

Frequently Asked Questions

What is the IUPAC name of ethane;5-[2-[1-(5-ethyl-6-methylpyrimidin-4-yl)ethenylamino]ethyl]-N-methyl-2-propylcyclohepta-1,3,6-trien-1-amine;(E)-prop-1-en-1-amine?
The IUPAC name of ethane;5-[2-[1-(5-ethyl-6-methylpyrimidin-4-yl)ethenylamino]ethyl]-N-methyl-2-propylcyclohepta-1,3,6-trien-1-amine;(E)-prop-1-en-1-amine (CID 143342676) is ethane;5-[2-[1-(5-ethyl-6-methylpyrimidin-4-yl)ethenylamino]ethyl]-N-methyl-2-propylcyclohepta-1,3,6-trien-1-amine;(E)-prop-1-en-1-amine.
What is the SMILES notation for ethane;5-[2-[1-(5-ethyl-6-methylpyrimidin-4-yl)ethenylamino]ethyl]-N-methyl-2-propylcyclohepta-1,3,6-trien-1-amine;(E)-prop-1-en-1-amine?
The canonical SMILES for ethane;5-[2-[1-(5-ethyl-6-methylpyrimidin-4-yl)ethenylamino]ethyl]-N-methyl-2-propylcyclohepta-1,3,6-trien-1-amine;(E)-prop-1-en-1-amine is C/C=C/N.C=C(NCCC1C=CC(CCC)=C(NC)C=C1)c1ncnc(C)c1CC.CC.
What is the InChIKey of ethane;5-[2-[1-(5-ethyl-6-methylpyrimidin-4-yl)ethenylamino]ethyl]-N-methyl-2-propylcyclohepta-1,3,6-trien-1-amine;(E)-prop-1-en-1-amine?
The InChIKey is ALUGEAKLNOZQFQ-VQSZBRBVSA-N. The full InChI is InChI=1S/C22H32N4.C3H7N.C2H6/c1-6-8-19-11-9-18(10-12-21(19)23-5)13-14-24-17(4)22-20(7-2)16(3)25-15-26-22;1-2-3-4;1-2/h9-12,15,18,23-24H,4,6-8,13-14H2,1-3,5H3;2-3H,4H2,1H3;1-2H3/b;3-2+;.
What are the key properties of ethane;5-[2-[1-(5-ethyl-6-methylpyrimidin-4-yl)ethenylamino]ethyl]-N-methyl-2-propylcyclohepta-1,3,6-trien-1-amine;(E)-prop-1-en-1-amine?
ethane;5-[2-[1-(5-ethyl-6-methylpyrimidin-4-yl)ethenylamino]ethyl]-N-methyl-2-propylcyclohepta-1,3,6-trien-1-amine;(E)-prop-1-en-1-amine has a molecular weight of 439.69 g/mol, XLogP of 5.82, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[2-[1-(5-ethyl-6-methylpyrimidin-4-yl)ethenylamino]ethyl]-N-methyl-2-propylcyclohepta-1,3,6-trien-1-amine;(E)-prop-1-en-1-amine is sourced from PubChem (CID 143342676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).