2-(6-oxo-1-propyl-2-pyridin-3-ylpyrimidine-5-carbonyl)cyclohexane-1,3-dione

C19H19N3O4 — CID 123903190

IUPAC2-(6-oxo-1-propyl-2-pyridin-3-ylpyrimidine-5-carbonyl)cyclohexane-1,3-dione
SMILESCCCn1c(-c2cccnc2)ncc(C(=O)C2C(=O)CCCC2=O)c1=O
InChIInChI=1S/C19H19N3O4/c1-2-9-22-18(12-5-4-8-20-10-12)21-11-13(19(22)26)17(25)16-14(23)6-3-7-15(16)24/h4-5,8,10-11,16H,2-3,6-7,9H2,1H3
InChIKeyNJXVRBGULJBDGG-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.84
Rot. Bonds5

About 2-(6-oxo-1-propyl-2-pyridin-3-ylpyrimidine-5-carbonyl)cyclohexane-1,3-dione

2-(6-oxo-1-propyl-2-pyridin-3-ylpyrimidine-5-carbonyl)cyclohexane-1,3-dione (PubChem CID 123903190) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-(6-oxo-1-propyl-2-pyridin-3-ylpyrimidine-5-carbonyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(6-oxo-1-propyl-2-pyridin-3-ylpyrimidine-5-carbonyl)cyclohexane-1,3-dione
PubChem CID123903190
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name2-(6-oxo-1-propyl-2-pyridin-3-ylpyrimidine-5-carbonyl)cyclohexane-1,3-dione
SMILESCCCn1c(-c2cccnc2)ncc(C(=O)C2C(=O)CCCC2=O)c1=O
InChIInChI=1S/C19H19N3O4/c1-2-9-22-18(12-5-4-8-20-10-12)21-11-13(19(22)26)17(25)16-14(23)6-3-7-15(16)24/h4-5,8,10-11,16H,2-3,6-7,9H2,1H3
InChIKeyNJXVRBGULJBDGG-UHFFFAOYSA-N
XLogP1.84
TPSA98.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxo-1-propyl-2-pyridin-3-ylpyrimidine-5-carbonyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(6-oxo-1-propyl-2-pyridin-3-ylpyrimidine-5-carbonyl)cyclohexane-1,3-dione (CID 123903190) is 2-(6-oxo-1-propyl-2-pyridin-3-ylpyrimidine-5-carbonyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(6-oxo-1-propyl-2-pyridin-3-ylpyrimidine-5-carbonyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(6-oxo-1-propyl-2-pyridin-3-ylpyrimidine-5-carbonyl)cyclohexane-1,3-dione is CCCn1c(-c2cccnc2)ncc(C(=O)C2C(=O)CCCC2=O)c1=O.
What is the InChIKey of 2-(6-oxo-1-propyl-2-pyridin-3-ylpyrimidine-5-carbonyl)cyclohexane-1,3-dione?
The InChIKey is NJXVRBGULJBDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-2-9-22-18(12-5-4-8-20-10-12)21-11-13(19(22)26)17(25)16-14(23)6-3-7-15(16)24/h4-5,8,10-11,16H,2-3,6-7,9H2,1H3.
What are the key properties of 2-(6-oxo-1-propyl-2-pyridin-3-ylpyrimidine-5-carbonyl)cyclohexane-1,3-dione?
2-(6-oxo-1-propyl-2-pyridin-3-ylpyrimidine-5-carbonyl)cyclohexane-1,3-dione has a molecular weight of 353.38 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxo-1-propyl-2-pyridin-3-ylpyrimidine-5-carbonyl)cyclohexane-1,3-dione is sourced from PubChem (CID 123903190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).