acetaldehyde;5-[1-[benzyl(methyl)amino]-3-methylbut-2-en-2-yl]-6-methyl-N-propyl-2-pyridin-4-ylpyrimidin-4-amine;ethane

C30H43N5O — CID 142067228

IUPACacetaldehyde;5-[1-[benzyl(methyl)amino]-3-methylbut-2-en-2-yl]-6-methyl-N-propyl-2-pyridin-4-ylpyrimidin-4-amine;ethane
SMILESCC.CC=O.CCCNc1nc(-c2ccncc2)nc(C)c1C(CN(C)Cc1ccccc1)=C(C)C
InChIInChI=1S/C26H33N5.C2H4O.C2H6/c1-6-14-28-26-24(20(4)29-25(30-26)22-12-15-27-16-13-22)23(19(2)3)18-31(5)17-21-10-8-7-9-11-21;1-2-3;1-2/h7-13,15-16H,6,14,17-18H2,1-5H3,(H,28,29,30);2H,1H3;1-2H3
InChIKeyXMGADRNASBSFHM-UHFFFAOYSA-N
MW489.71 g/mol
LogP6.83
Rot. Bonds9

About acetaldehyde;5-[1-[benzyl(methyl)amino]-3-methylbut-2-en-2-yl]-6-methyl-N-propyl-2-pyridin-4-ylpyrimidin-4-amine;ethane

acetaldehyde;5-[1-[benzyl(methyl)amino]-3-methylbut-2-en-2-yl]-6-methyl-N-propyl-2-pyridin-4-ylpyrimidin-4-amine;ethane (PubChem CID 142067228) has the molecular formula C30H43N5O and a molecular weight of 489.71 g/mol. Its IUPAC name is acetaldehyde;5-[1-[benzyl(methyl)amino]-3-methylbut-2-en-2-yl]-6-methyl-N-propyl-2-pyridin-4-ylpyrimidin-4-amine;ethane.

Molecular Properties

Compound Nameacetaldehyde;5-[1-[benzyl(methyl)amino]-3-methylbut-2-en-2-yl]-6-methyl-N-propyl-2-pyridin-4-ylpyrimidin-4-amine;ethane
PubChem CID142067228
Molecular FormulaC30H43N5O
Molecular Weight489.71 g/mol
Exact Mass489.35
IUPAC Nameacetaldehyde;5-[1-[benzyl(methyl)amino]-3-methylbut-2-en-2-yl]-6-methyl-N-propyl-2-pyridin-4-ylpyrimidin-4-amine;ethane
SMILESCC.CC=O.CCCNc1nc(-c2ccncc2)nc(C)c1C(CN(C)Cc1ccccc1)=C(C)C
InChIInChI=1S/C26H33N5.C2H4O.C2H6/c1-6-14-28-26-24(20(4)29-25(30-26)22-12-15-27-16-13-22)23(19(2)3)18-31(5)17-21-10-8-7-9-11-21;1-2-3;1-2/h7-13,15-16H,6,14,17-18H2,1-5H3,(H,28,29,30);2H,1H3;1-2H3
InChIKeyXMGADRNASBSFHM-UHFFFAOYSA-N
XLogP6.83
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.71
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;5-[1-[benzyl(methyl)amino]-3-methylbut-2-en-2-yl]-6-methyl-N-propyl-2-pyridin-4-ylpyrimidin-4-amine;ethane?
The IUPAC name of acetaldehyde;5-[1-[benzyl(methyl)amino]-3-methylbut-2-en-2-yl]-6-methyl-N-propyl-2-pyridin-4-ylpyrimidin-4-amine;ethane (CID 142067228) is acetaldehyde;5-[1-[benzyl(methyl)amino]-3-methylbut-2-en-2-yl]-6-methyl-N-propyl-2-pyridin-4-ylpyrimidin-4-amine;ethane.
What is the SMILES notation for acetaldehyde;5-[1-[benzyl(methyl)amino]-3-methylbut-2-en-2-yl]-6-methyl-N-propyl-2-pyridin-4-ylpyrimidin-4-amine;ethane?
The canonical SMILES for acetaldehyde;5-[1-[benzyl(methyl)amino]-3-methylbut-2-en-2-yl]-6-methyl-N-propyl-2-pyridin-4-ylpyrimidin-4-amine;ethane is CC.CC=O.CCCNc1nc(-c2ccncc2)nc(C)c1C(CN(C)Cc1ccccc1)=C(C)C.
What is the InChIKey of acetaldehyde;5-[1-[benzyl(methyl)amino]-3-methylbut-2-en-2-yl]-6-methyl-N-propyl-2-pyridin-4-ylpyrimidin-4-amine;ethane?
The InChIKey is XMGADRNASBSFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5.C2H4O.C2H6/c1-6-14-28-26-24(20(4)29-25(30-26)22-12-15-27-16-13-22)23(19(2)3)18-31(5)17-21-10-8-7-9-11-21;1-2-3;1-2/h7-13,15-16H,6,14,17-18H2,1-5H3,(H,28,29,30);2H,1H3;1-2H3.
What are the key properties of acetaldehyde;5-[1-[benzyl(methyl)amino]-3-methylbut-2-en-2-yl]-6-methyl-N-propyl-2-pyridin-4-ylpyrimidin-4-amine;ethane?
acetaldehyde;5-[1-[benzyl(methyl)amino]-3-methylbut-2-en-2-yl]-6-methyl-N-propyl-2-pyridin-4-ylpyrimidin-4-amine;ethane has a molecular weight of 489.71 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;5-[1-[benzyl(methyl)amino]-3-methylbut-2-en-2-yl]-6-methyl-N-propyl-2-pyridin-4-ylpyrimidin-4-amine;ethane is sourced from PubChem (CID 142067228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).