[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate

C16H17ClN4O5 — CID 7867659

IUPAC[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCCCn1c(N)c(C(=O)COC(=O)c2cccnc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C16H17ClN4O5/c1-3-7-21-13(18)11(14(23)20(2)16(21)25)10(22)8-26-15(24)9-5-4-6-19-12(9)17/h4-6H,3,7-8,18H2,1-2H3
InChIKeyPYUSSUIBBNLTSM-UHFFFAOYSA-N
MW380.79 g/mol
LogP0.63
Rot. Bonds6

About [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 7867659) has the molecular formula C16H17ClN4O5 and a molecular weight of 380.79 g/mol. Its IUPAC name is [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID7867659
Molecular FormulaC16H17ClN4O5
Molecular Weight380.79 g/mol
Exact Mass380.09
IUPAC Name[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCCCn1c(N)c(C(=O)COC(=O)c2cccnc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C16H17ClN4O5/c1-3-7-21-13(18)11(14(23)20(2)16(21)25)10(22)8-26-15(24)9-5-4-6-19-12(9)17/h4-6H,3,7-8,18H2,1-2H3
InChIKeyPYUSSUIBBNLTSM-UHFFFAOYSA-N
XLogP0.63
TPSA126.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate with MolForge

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Related Compounds

[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-chlorobenzoate
CID 7775795
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765392
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-fluorobenzoate
CID 7864226
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-(4-ethoxyanilino)pyridine-3-carboxylate
CID 16506407
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-chlorobenzoate
CID 7797347
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] benzoate
CID 7868471
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021721
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate
CID 7838693
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] furan-2-carboxylate
CID 7814367
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 16527168
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-phenoxybenzoate
CID 16540826
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 16503874

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 7867659) is [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate is CCCn1c(N)c(C(=O)COC(=O)c2cccnc2Cl)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is PYUSSUIBBNLTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O5/c1-3-7-21-13(18)11(14(23)20(2)16(21)25)10(22)8-26-15(24)9-5-4-6-19-12(9)17/h4-6H,3,7-8,18H2,1-2H3.
What are the key properties of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 380.79 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 7867659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).