9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoic acid

C18H24N6O3 — CID 18475442

IUPAC9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoic acid
SMILESCc1ncc(C(CC(=O)O)CC(=O)CCCCc2cc(N)nc(N)n2)cn1
InChIInChI=1S/C18H24N6O3/c1-11-21-9-13(10-22-11)12(7-17(26)27)6-15(25)5-3-2-4-14-8-16(19)24-18(20)23-14/h8-10,12H,2-7H2,1H3,(H,26,27)(H4,19,20,23,24)
InChIKeyKLHVJOCHLMWJPW-UHFFFAOYSA-N
MW372.43 g/mol
LogP1.67
Rot. Bonds10

About 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoic acid

9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoic acid (PubChem CID 18475442) has the molecular formula C18H24N6O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoic acid.

Molecular Properties

Compound Name9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoic acid
PubChem CID18475442
Molecular FormulaC18H24N6O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC Name9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoic acid
SMILESCc1ncc(C(CC(=O)O)CC(=O)CCCCc2cc(N)nc(N)n2)cn1
InChIInChI=1S/C18H24N6O3/c1-11-21-9-13(10-22-11)12(7-17(26)27)6-15(25)5-3-2-4-14-8-16(19)24-18(20)23-14/h8-10,12H,2-7H2,1H3,(H,26,27)(H4,19,20,23,24)
InChIKeyKLHVJOCHLMWJPW-UHFFFAOYSA-N
XLogP1.67
TPSA157.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoic acid?
The IUPAC name of 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoic acid (CID 18475442) is 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoic acid.
What is the SMILES notation for 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoic acid?
The canonical SMILES for 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoic acid is Cc1ncc(C(CC(=O)O)CC(=O)CCCCc2cc(N)nc(N)n2)cn1.
What is the InChIKey of 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoic acid?
The InChIKey is KLHVJOCHLMWJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3/c1-11-21-9-13(10-22-11)12(7-17(26)27)6-15(25)5-3-2-4-14-8-16(19)24-18(20)23-14/h8-10,12H,2-7H2,1H3,(H,26,27)(H4,19,20,23,24).
What are the key properties of 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoic acid?
9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoic acid has a molecular weight of 372.43 g/mol, XLogP of 1.67, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)-5-oxononanoic acid is sourced from PubChem (CID 18475442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).