ethane;2-(3-ethylphenyl)-7-[4-methylhexyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one

C28H41N3O — CID 142511374

IUPACethane;2-(3-ethylphenyl)-7-[4-methylhexyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one
SMILESCC.CCCN(CCCC(C)CC)c1ccc2nc(-c3cccc(CC)c3)cc(=O)n2c1
InChIInChI=1S/C26H35N3O.C2H6/c1-5-15-28(16-9-10-20(4)6-2)23-13-14-25-27-24(18-26(30)29(25)19-23)22-12-8-11-21(7-3)17-22;1-2/h8,11-14,17-20H,5-7,9-10,15-16H2,1-4H3;1-2H3
InChIKeyUTTBNYPVTFVQBM-UHFFFAOYSA-N
MW435.66 g/mol
LogP6.99
Rot. Bonds10

About ethane;2-(3-ethylphenyl)-7-[4-methylhexyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one

ethane;2-(3-ethylphenyl)-7-[4-methylhexyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 142511374) has the molecular formula C28H41N3O and a molecular weight of 435.66 g/mol. Its IUPAC name is ethane;2-(3-ethylphenyl)-7-[4-methylhexyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Nameethane;2-(3-ethylphenyl)-7-[4-methylhexyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one
PubChem CID142511374
Molecular FormulaC28H41N3O
Molecular Weight435.66 g/mol
Exact Mass435.32
IUPAC Nameethane;2-(3-ethylphenyl)-7-[4-methylhexyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one
SMILESCC.CCCN(CCCC(C)CC)c1ccc2nc(-c3cccc(CC)c3)cc(=O)n2c1
InChIInChI=1S/C26H35N3O.C2H6/c1-5-15-28(16-9-10-20(4)6-2)23-13-14-25-27-24(18-26(30)29(25)19-23)22-12-8-11-21(7-3)17-22;1-2/h8,11-14,17-20H,5-7,9-10,15-16H2,1-4H3;1-2H3
InChIKeyUTTBNYPVTFVQBM-UHFFFAOYSA-N
XLogP6.99
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.66
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(3-ethylphenyl)-7-[4-methylhexyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of ethane;2-(3-ethylphenyl)-7-[4-methylhexyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one (CID 142511374) is ethane;2-(3-ethylphenyl)-7-[4-methylhexyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for ethane;2-(3-ethylphenyl)-7-[4-methylhexyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for ethane;2-(3-ethylphenyl)-7-[4-methylhexyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one is CC.CCCN(CCCC(C)CC)c1ccc2nc(-c3cccc(CC)c3)cc(=O)n2c1.
What is the InChIKey of ethane;2-(3-ethylphenyl)-7-[4-methylhexyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is UTTBNYPVTFVQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O.C2H6/c1-5-15-28(16-9-10-20(4)6-2)23-13-14-25-27-24(18-26(30)29(25)19-23)22-12-8-11-21(7-3)17-22;1-2/h8,11-14,17-20H,5-7,9-10,15-16H2,1-4H3;1-2H3.
What are the key properties of ethane;2-(3-ethylphenyl)-7-[4-methylhexyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one?
ethane;2-(3-ethylphenyl)-7-[4-methylhexyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 435.66 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(3-ethylphenyl)-7-[4-methylhexyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 142511374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).