diethyl 2,6-diamino-4-(4,6-dimethoxypyrimidin-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C17H23N5O6 — CID 70631685

IUPACdiethyl 2,6-diamino-4-(4,6-dimethoxypyrimidin-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(N)NC(N)=C(C(=O)OCC)C1c1c(OC)ncnc1OC
InChIInChI=1S/C17H23N5O6/c1-5-27-16(23)9-8(11-14(25-3)20-7-21-15(11)26-4)10(17(24)28-6-2)13(19)22-12(9)18/h7-8,22H,5-6,18-19H2,1-4H3
InChIKeyZAUFGASAHYJZHS-UHFFFAOYSA-N
MW393.40 g/mol
LogP-0.35
Rot. Bonds7

About diethyl 2,6-diamino-4-(4,6-dimethoxypyrimidin-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2,6-diamino-4-(4,6-dimethoxypyrimidin-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70631685) has the molecular formula C17H23N5O6 and a molecular weight of 393.40 g/mol. Its IUPAC name is diethyl 2,6-diamino-4-(4,6-dimethoxypyrimidin-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-diamino-4-(4,6-dimethoxypyrimidin-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70631685
Molecular FormulaC17H23N5O6
Molecular Weight393.40 g/mol
Exact Mass393.16
IUPAC Namediethyl 2,6-diamino-4-(4,6-dimethoxypyrimidin-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(N)NC(N)=C(C(=O)OCC)C1c1c(OC)ncnc1OC
InChIInChI=1S/C17H23N5O6/c1-5-27-16(23)9-8(11-14(25-3)20-7-21-15(11)26-4)10(17(24)28-6-2)13(19)22-12(9)18/h7-8,22H,5-6,18-19H2,1-4H3
InChIKeyZAUFGASAHYJZHS-UHFFFAOYSA-N
XLogP-0.35
TPSA160.91 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.40
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze diethyl 2,6-diamino-4-(4,6-dimethoxypyrimidin-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Related Compounds

ethyl 4-(4,6-dimethoxypyrimidin-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4896650
ethyl 5-fluoro-6-methoxypyrimidine-4-carboxylate
CID 126751913
ethyl 5-amino-7-(2,4,6-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 155683566
diethyl 4-(2-methoxy-3-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 51058185
ethyl 2-methoxy-6-methyl-4-propyl-1,4-dihydropyrimidine-5-carboxylate
CID 15306519
ethyl 2-amino-6-methyl-5-phenoxy-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 19837076
ethyl 5-(4,6-dimethoxypyrimidin-5-yl)-3-oxopent-4-enoate
CID 151895810
ethyl 3-bromo-2-methoxypyridine-4-carboxylate
CID 46311482
ethyl 1,3,5-triazine-2-carboxylate
CID 23260906
ethyl 1,2,4-oxadiazole-5-carboxylate
CID 21498811
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
3-O-ethyl 5-O-methyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88525048

Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-diamino-4-(4,6-dimethoxypyrimidin-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-diamino-4-(4,6-dimethoxypyrimidin-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70631685) is diethyl 2,6-diamino-4-(4,6-dimethoxypyrimidin-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-diamino-4-(4,6-dimethoxypyrimidin-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-diamino-4-(4,6-dimethoxypyrimidin-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(N)NC(N)=C(C(=O)OCC)C1c1c(OC)ncnc1OC.
What is the InChIKey of diethyl 2,6-diamino-4-(4,6-dimethoxypyrimidin-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ZAUFGASAHYJZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O6/c1-5-27-16(23)9-8(11-14(25-3)20-7-21-15(11)26-4)10(17(24)28-6-2)13(19)22-12(9)18/h7-8,22H,5-6,18-19H2,1-4H3.
What are the key properties of diethyl 2,6-diamino-4-(4,6-dimethoxypyrimidin-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-diamino-4-(4,6-dimethoxypyrimidin-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 393.40 g/mol, XLogP of -0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-diamino-4-(4,6-dimethoxypyrimidin-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70631685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).