(Z)-6-butyl-5-[(4-propylpyrimidin-2-yl)methyl]dec-4-en-3-one;ethane

C24H42N2O — CID 142120524

IUPAC(Z)-6-butyl-5-[(4-propylpyrimidin-2-yl)methyl]dec-4-en-3-one;ethane
SMILESCC.CCCCC(CCCC)/C(=C\C(=O)CC)Cc1nccc(CCC)n1
InChIInChI=1S/C22H36N2O.C2H6/c1-5-9-12-18(13-10-6-2)19(16-21(25)8-4)17-22-23-15-14-20(24-22)11-7-3;1-2/h14-16,18H,5-13,17H2,1-4H3;1-2H3/b19-16-;
InChIKeyQTRZIYDXHPJFJK-JWJVXZKMSA-N
MW374.61 g/mol
LogP6.90
Rot. Bonds13

About (Z)-6-butyl-5-[(4-propylpyrimidin-2-yl)methyl]dec-4-en-3-one;ethane

(Z)-6-butyl-5-[(4-propylpyrimidin-2-yl)methyl]dec-4-en-3-one;ethane (PubChem CID 142120524) has the molecular formula C24H42N2O and a molecular weight of 374.61 g/mol. Its IUPAC name is (Z)-6-butyl-5-[(4-propylpyrimidin-2-yl)methyl]dec-4-en-3-one;ethane.

Molecular Properties

Compound Name(Z)-6-butyl-5-[(4-propylpyrimidin-2-yl)methyl]dec-4-en-3-one;ethane
PubChem CID142120524
Molecular FormulaC24H42N2O
Molecular Weight374.61 g/mol
Exact Mass374.33
IUPAC Name(Z)-6-butyl-5-[(4-propylpyrimidin-2-yl)methyl]dec-4-en-3-one;ethane
SMILESCC.CCCCC(CCCC)/C(=C\C(=O)CC)Cc1nccc(CCC)n1
InChIInChI=1S/C22H36N2O.C2H6/c1-5-9-12-18(13-10-6-2)19(16-21(25)8-4)17-22-23-15-14-20(24-22)11-7-3;1-2/h14-16,18H,5-13,17H2,1-4H3;1-2H3/b19-16-;
InChIKeyQTRZIYDXHPJFJK-JWJVXZKMSA-N
XLogP6.90
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-6-butyl-5-[(4-propylpyrimidin-2-yl)methyl]dec-4-en-3-one;ethane with MolForge

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Related Compounds

1-(4-propylpyrimidin-2-yl)propan-2-one
CID 116901542
4-butyl-2-propylpyrimidine
CID 20597890
2-(3-methylhexyl)-4-propylpyrimidine
CID 142121373
azane;2,4-dipropylpyrimidine
CID 174500974
ethane;N-methyl-N-nonan-5-yl-4-propylpyrimidin-2-amine;propanal
CID 142122000
2-methyl-3-(4-propylpyrimidin-2-yl)propan-1-amine
CID 116898245
N-pentan-2-yl-N-(4-propylpyrimidin-2-yl)propanamide
CID 142120097
2-propan-2-yl-4-propylpyrimidine
CID 58111235
N-ethyl-3-(4-propylpyrimidin-2-yl)propanamide
CID 71109501
N-but-1-en-2-yl-N-nonan-5-yl-4-propylpyrimidin-2-amine
CID 142121022
2-(2-propylpyrimidin-4-yl)ethanamine
CID 62744687
3-propan-2-ylsulfanyl-N-(4-propylpyrimidin-2-yl)propanamide
CID 163762658

Frequently Asked Questions

What is the IUPAC name of (Z)-6-butyl-5-[(4-propylpyrimidin-2-yl)methyl]dec-4-en-3-one;ethane?
The IUPAC name of (Z)-6-butyl-5-[(4-propylpyrimidin-2-yl)methyl]dec-4-en-3-one;ethane (CID 142120524) is (Z)-6-butyl-5-[(4-propylpyrimidin-2-yl)methyl]dec-4-en-3-one;ethane.
What is the SMILES notation for (Z)-6-butyl-5-[(4-propylpyrimidin-2-yl)methyl]dec-4-en-3-one;ethane?
The canonical SMILES for (Z)-6-butyl-5-[(4-propylpyrimidin-2-yl)methyl]dec-4-en-3-one;ethane is CC.CCCCC(CCCC)/C(=C\C(=O)CC)Cc1nccc(CCC)n1.
What is the InChIKey of (Z)-6-butyl-5-[(4-propylpyrimidin-2-yl)methyl]dec-4-en-3-one;ethane?
The InChIKey is QTRZIYDXHPJFJK-JWJVXZKMSA-N. The full InChI is InChI=1S/C22H36N2O.C2H6/c1-5-9-12-18(13-10-6-2)19(16-21(25)8-4)17-22-23-15-14-20(24-22)11-7-3;1-2/h14-16,18H,5-13,17H2,1-4H3;1-2H3/b19-16-;.
What are the key properties of (Z)-6-butyl-5-[(4-propylpyrimidin-2-yl)methyl]dec-4-en-3-one;ethane?
(Z)-6-butyl-5-[(4-propylpyrimidin-2-yl)methyl]dec-4-en-3-one;ethane has a molecular weight of 374.61 g/mol, XLogP of 6.90, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-butyl-5-[(4-propylpyrimidin-2-yl)methyl]dec-4-en-3-one;ethane is sourced from PubChem (CID 142120524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).