3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid

C19H25N5O4 — CID 87955669

IUPAC3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
SMILESO=CN(CCCN1CCC(c2ccccn2)CC1)N1C=C(C(=O)O)CNC1=O
InChIInChI=1S/C19H25N5O4/c25-14-23(24-13-16(18(26)27)12-21-19(24)28)9-3-8-22-10-5-15(6-11-22)17-4-1-2-7-20-17/h1-2,4,7,13-15H,3,5-6,8-12H2,(H,21,28)(H,26,27)
InChIKeyAYBYOZTWYUOGQE-UHFFFAOYSA-N
MW387.44 g/mol
LogP1.02
Rot. Bonds8

About 3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid

3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid (PubChem CID 87955669) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
PubChem CID87955669
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
SMILESO=CN(CCCN1CCC(c2ccccn2)CC1)N1C=C(C(=O)O)CNC1=O
InChIInChI=1S/C19H25N5O4/c25-14-23(24-13-16(18(26)27)12-21-19(24)28)9-3-8-22-10-5-15(6-11-22)17-4-1-2-7-20-17/h1-2,4,7,13-15H,3,5-6,8-12H2,(H,21,28)(H,26,27)
InChIKeyAYBYOZTWYUOGQE-UHFFFAOYSA-N
XLogP1.02
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid (CID 87955669) is 3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid is O=CN(CCCN1CCC(c2ccccn2)CC1)N1C=C(C(=O)O)CNC1=O.
What is the InChIKey of 3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid?
The InChIKey is AYBYOZTWYUOGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4/c25-14-23(24-13-16(18(26)27)12-21-19(24)28)9-3-8-22-10-5-15(6-11-22)17-4-1-2-7-20-17/h1-2,4,7,13-15H,3,5-6,8-12H2,(H,21,28)(H,26,27).
What are the key properties of 3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid?
3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid has a molecular weight of 387.44 g/mol, XLogP of 1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[formyl-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 87955669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).