2-[methyl(propan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

C13H15N3O2 — CID 818165

IUPAC2-[methyl(propan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCC(C)N(C)c1nc2ccccn2c(=O)c1C=O
InChIInChI=1S/C13H15N3O2/c1-9(2)15(3)12-10(8-17)13(18)16-7-5-4-6-11(16)14-12/h4-9H,1-3H3
InChIKeyWICYUDCFKYOYQS-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.35
Rot. Bonds3

About 2-[methyl(propan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

2-[methyl(propan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 818165) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[methyl(propan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name2-[methyl(propan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
PubChem CID818165
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-[methyl(propan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCC(C)N(C)c1nc2ccccn2c(=O)c1C=O
InChIInChI=1S/C13H15N3O2/c1-9(2)15(3)12-10(8-17)13(18)16-7-5-4-6-11(16)14-12/h4-9H,1-3H3
InChIKeyWICYUDCFKYOYQS-UHFFFAOYSA-N
XLogP1.35
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[benzyl-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate
CID 101250236
2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 22299398
[2-[methyl(propan-2-yl)amino]imidazo[1,2-a]pyridin-3-yl]methanol
CID 43478078
2-[3,3-dimethylbutan-2-yl(methyl)amino]imidazo[1,2-a]pyridine-3-carbaldehyde
CID 55010912
4-oxo-2-(N-[(E)-4-phenylbut-2-enyl]anilino)pyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 134876651
2-[1-hydroxypropan-2-yl(methyl)amino]imidazo[1,2-a]pyridine-3-carbaldehyde
CID 104552444
3-methyl-2-methylsulfonylpyrido[1,2-a]pyrimidin-4-one
CID 95564366
2-(2-methoxyanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 4638153
2-[2-hydroxyethyl(methyl)amino]imidazo[1,2-a]pyridine-3-carbaldehyde
CID 60961424
(5Z)-5-[[2-(dimethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 45126846
2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]imidazo[1,2-a]pyridine-3-carbaldehyde
CID 79477989
2-propan-2-ylimidazo[1,2-a]pyridine-3-carbaldehyde
CID 76849577

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(propan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 2-[methyl(propan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 818165) is 2-[methyl(propan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 2-[methyl(propan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 2-[methyl(propan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is CC(C)N(C)c1nc2ccccn2c(=O)c1C=O.
What is the InChIKey of 2-[methyl(propan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The InChIKey is WICYUDCFKYOYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9(2)15(3)12-10(8-17)13(18)16-7-5-4-6-11(16)14-12/h4-9H,1-3H3.
What are the key properties of 2-[methyl(propan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
2-[methyl(propan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde has a molecular weight of 245.28 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(propan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 818165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).