[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate

C14H13ClN4O5 — CID 2476679

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCn1c(N)c(C(=O)COC(=O)c2cccnc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C14H13ClN4O5/c1-18-11(16)9(12(21)19(2)14(18)23)8(20)6-24-13(22)7-4-3-5-17-10(7)15/h3-5H,6,16H2,1-2H3
InChIKeyVQULMCCHHKCPKL-UHFFFAOYSA-N
MW352.73 g/mol
LogP-0.25
Rot. Bonds4

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2476679) has the molecular formula C14H13ClN4O5 and a molecular weight of 352.73 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID2476679
Molecular FormulaC14H13ClN4O5
Molecular Weight352.73 g/mol
Exact Mass352.06
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCn1c(N)c(C(=O)COC(=O)c2cccnc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C14H13ClN4O5/c1-18-11(16)9(12(21)19(2)14(18)23)8(20)6-24-13(22)7-4-3-5-17-10(7)15/h3-5H,6,16H2,1-2H3
InChIKeyVQULMCCHHKCPKL-UHFFFAOYSA-N
XLogP-0.25
TPSA126.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.73
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 2476679) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate is Cn1c(N)c(C(=O)COC(=O)c2cccnc2Cl)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is VQULMCCHHKCPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O5/c1-18-11(16)9(12(21)19(2)14(18)23)8(20)6-24-13(22)7-4-3-5-17-10(7)15/h3-5H,6,16H2,1-2H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 352.73 g/mol, XLogP of -0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2476679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).