ethane;N-methyl-N-nonan-5-yl-4-propylpyrimidin-2-amine;propanal

C22H43N3O — CID 142122000

IUPACethane;N-methyl-N-nonan-5-yl-4-propylpyrimidin-2-amine;propanal
SMILESCC.CCC=O.CCCCC(CCCC)N(C)c1nccc(CCC)n1
InChIInChI=1S/C17H31N3.C3H6O.C2H6/c1-5-8-11-16(12-9-6-2)20(4)17-18-14-13-15(19-17)10-7-3;1-2-3-4;1-2/h13-14,16H,5-12H2,1-4H3;3H,2H2,1H3;1-2H3
InChIKeyLEAJCKABHBXHDJ-UHFFFAOYSA-N
MW365.61 g/mol
LogP6.24
Rot. Bonds11

About ethane;N-methyl-N-nonan-5-yl-4-propylpyrimidin-2-amine;propanal

ethane;N-methyl-N-nonan-5-yl-4-propylpyrimidin-2-amine;propanal (PubChem CID 142122000) has the molecular formula C22H43N3O and a molecular weight of 365.61 g/mol. Its IUPAC name is ethane;N-methyl-N-nonan-5-yl-4-propylpyrimidin-2-amine;propanal.

Molecular Properties

Compound Nameethane;N-methyl-N-nonan-5-yl-4-propylpyrimidin-2-amine;propanal
PubChem CID142122000
Molecular FormulaC22H43N3O
Molecular Weight365.61 g/mol
Exact Mass365.34
IUPAC Nameethane;N-methyl-N-nonan-5-yl-4-propylpyrimidin-2-amine;propanal
SMILESCC.CCC=O.CCCCC(CCCC)N(C)c1nccc(CCC)n1
InChIInChI=1S/C17H31N3.C3H6O.C2H6/c1-5-8-11-16(12-9-6-2)20(4)17-18-14-13-15(19-17)10-7-3;1-2-3-4;1-2/h13-14,16H,5-12H2,1-4H3;3H,2H2,1H3;1-2H3
InChIKeyLEAJCKABHBXHDJ-UHFFFAOYSA-N
XLogP6.24
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.61
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-N-nonan-5-yl-4-propylpyrimidin-2-amine;propanal?
The IUPAC name of ethane;N-methyl-N-nonan-5-yl-4-propylpyrimidin-2-amine;propanal (CID 142122000) is ethane;N-methyl-N-nonan-5-yl-4-propylpyrimidin-2-amine;propanal.
What is the SMILES notation for ethane;N-methyl-N-nonan-5-yl-4-propylpyrimidin-2-amine;propanal?
The canonical SMILES for ethane;N-methyl-N-nonan-5-yl-4-propylpyrimidin-2-amine;propanal is CC.CCC=O.CCCCC(CCCC)N(C)c1nccc(CCC)n1.
What is the InChIKey of ethane;N-methyl-N-nonan-5-yl-4-propylpyrimidin-2-amine;propanal?
The InChIKey is LEAJCKABHBXHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3.C3H6O.C2H6/c1-5-8-11-16(12-9-6-2)20(4)17-18-14-13-15(19-17)10-7-3;1-2-3-4;1-2/h13-14,16H,5-12H2,1-4H3;3H,2H2,1H3;1-2H3.
What are the key properties of ethane;N-methyl-N-nonan-5-yl-4-propylpyrimidin-2-amine;propanal?
ethane;N-methyl-N-nonan-5-yl-4-propylpyrimidin-2-amine;propanal has a molecular weight of 365.61 g/mol, XLogP of 6.24, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-N-nonan-5-yl-4-propylpyrimidin-2-amine;propanal is sourced from PubChem (CID 142122000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).