ethyl 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoate

C20H28N6O3 — CID 70091948

IUPACethyl 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoate
SMILESCCOC(=O)CC(CC(=O)CCCCc1cc(N)nc(N)n1)c1cnc(C)nc1
InChIInChI=1S/C20H28N6O3/c1-3-29-19(28)9-14(15-11-23-13(2)24-12-15)8-17(27)7-5-4-6-16-10-18(21)26-20(22)25-16/h10-12,14H,3-9H2,1-2H3,(H4,21,22,25,26)
InChIKeySIQBYPDDFGYNBJ-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.15
Rot. Bonds11

About ethyl 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoate

ethyl 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoate (PubChem CID 70091948) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoate.

Molecular Properties

Compound Nameethyl 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoate
PubChem CID70091948
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Nameethyl 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoate
SMILESCCOC(=O)CC(CC(=O)CCCCc1cc(N)nc(N)n1)c1cnc(C)nc1
InChIInChI=1S/C20H28N6O3/c1-3-29-19(28)9-14(15-11-23-13(2)24-12-15)8-17(27)7-5-4-6-16-10-18(21)26-20(22)25-16/h10-12,14H,3-9H2,1-2H3,(H4,21,22,25,26)
InChIKeySIQBYPDDFGYNBJ-UHFFFAOYSA-N
XLogP2.15
TPSA146.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(2,6-diaminopyrimidin-4-yl)pentanoate
CID 58765530
9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;N-[2-(2,2-dimethylpropanoylamino)-6-[(E)-5-hydroxy-7-(2-methylpyrimidin-5-yl)hept-6-enyl]pyrimidin-4-yl]-2,2-dimethylpropanamide
CID 162134180
9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;N-[2-(2,2-dimethylpropanoylamino)-6-[(E)-5-hydroxy-7-(2-methylpyrimidin-5-yl)hept-6-enyl]pyrimidin-4-yl]-2,2-dimethylpropanamide;methane
CID 162253376
3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid
CID 18475450
(3R)-3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid
CID 70092198
ethyl 4-(6-amino-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896832
ethyl 5-[5-(aminomethyl)pyrimidin-2-yl]pentanoate
CID 71743527
ethyl 5-(5-methyl-1H-imidazol-2-yl)pentanoate
CID 54429069
ethyl 5-(5-bromo-2-pyridinyl)pentanoate
CID 23581271
ethyl 6-(2-amino-6-chloroquinazolin-4-yl)hexanoate
CID 151140102
ethyl 4-(5-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897024
ethyl 4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171896822

Frequently Asked Questions

What is the IUPAC name of ethyl 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoate?
The IUPAC name of ethyl 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoate (CID 70091948) is ethyl 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoate.
What is the SMILES notation for ethyl 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoate?
The canonical SMILES for ethyl 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoate is CCOC(=O)CC(CC(=O)CCCCc1cc(N)nc(N)n1)c1cnc(C)nc1.
What is the InChIKey of ethyl 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoate?
The InChIKey is SIQBYPDDFGYNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-3-29-19(28)9-14(15-11-23-13(2)24-12-15)8-17(27)7-5-4-6-16-10-18(21)26-20(22)25-16/h10-12,14H,3-9H2,1-2H3,(H4,21,22,25,26).
What are the key properties of ethyl 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoate?
ethyl 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoate has a molecular weight of 400.48 g/mol, XLogP of 2.15, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoate is sourced from PubChem (CID 70091948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).