1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylic acid

C16H22N4O5 — CID 136627189

IUPAC1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylic acid
SMILESCN(C(=O)CN1CCC(C(=O)O)CC1)c1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C16H22N4O5/c1-19(13(21)8-20-5-2-10(3-6-20)15(23)24)16-17-12-4-7-25-9-11(12)14(22)18-16/h10H,2-9H2,1H3,(H,23,24)(H,17,18,22)
InChIKeyKLJSWWJYMTWPBX-UHFFFAOYSA-N
MW350.38 g/mol
LogP-0.40
Rot. Bonds4

About 1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylic acid

1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylic acid (PubChem CID 136627189) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is 1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylic acid
PubChem CID136627189
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylic acid
SMILESCN(C(=O)CN1CCC(C(=O)O)CC1)c1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C16H22N4O5/c1-19(13(21)8-20-5-2-10(3-6-20)15(23)24)16-17-12-4-7-25-9-11(12)14(22)18-16/h10H,2-9H2,1H3,(H,23,24)(H,17,18,22)
InChIKeyKLJSWWJYMTWPBX-UHFFFAOYSA-N
XLogP-0.40
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylic acid (CID 136627189) is 1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylic acid is CN(C(=O)CN1CCC(C(=O)O)CC1)c1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of 1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylic acid?
The InChIKey is KLJSWWJYMTWPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5/c1-19(13(21)8-20-5-2-10(3-6-20)15(23)24)16-17-12-4-7-25-9-11(12)14(22)18-16/h10H,2-9H2,1H3,(H,23,24)(H,17,18,22).
What are the key properties of 1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylic acid?
1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylic acid has a molecular weight of 350.38 g/mol, XLogP of -0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 136627189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).