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

C17H24N4O5 — CID 136627228

IUPACmethyl 1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)N(C)c2nc3c(c(=O)[nH]2)COCC3)CC1
InChIInChI=1S/C17H24N4O5/c1-20(17-18-13-5-8-26-10-12(13)15(23)19-17)14(22)9-21-6-3-11(4-7-21)16(24)25-2/h11H,3-10H2,1-2H3,(H,18,19,23)
InChIKeyKHGQTDUSECFRHE-UHFFFAOYSA-N
MW364.40 g/mol
LogP-0.31
Rot. Bonds4

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

methyl 1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 136627228) has the molecular formula C17H24N4O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID136627228
Molecular FormulaC17H24N4O5
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Namemethyl 1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)N(C)c2nc3c(c(=O)[nH]2)COCC3)CC1
InChIInChI=1S/C17H24N4O5/c1-20(17-18-13-5-8-26-10-12(13)15(23)19-17)14(22)9-21-6-3-11(4-7-21)16(24)25-2/h11H,3-10H2,1-2H3,(H,18,19,23)
InChIKeyKHGQTDUSECFRHE-UHFFFAOYSA-N
XLogP-0.31
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate (CID 136627228) is methyl 1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate is COC(=O)C1CCN(CC(=O)N(C)c2nc3c(c(=O)[nH]2)COCC3)CC1.
What is the InChIKey of methyl 1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is KHGQTDUSECFRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5/c1-20(17-18-13-5-8-26-10-12(13)15(23)19-17)14(22)9-21-6-3-11(4-7-21)16(24)25-2/h11H,3-10H2,1-2H3,(H,18,19,23).
What are the key properties of methyl 1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate?
methyl 1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 364.40 g/mol, XLogP of -0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[methyl-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 136627228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).