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

C18H26N6O2 — CID 10109056

IUPAC(3R)-9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid
SMILESCc1ncc([C@H](CCCCCCc2cc(N)nc(N)n2)CC(=O)O)cn1
InChIInChI=1S/C18H26N6O2/c1-12-21-10-14(11-22-12)13(8-17(25)26)6-4-2-3-5-7-15-9-16(19)24-18(20)23-15/h9-11,13H,2-8H2,1H3,(H,25,26)(H4,19,20,23,24)/t13-/m1/s1
InChIKeyGYQWSGPGWQIRDK-CYBMUJFWSA-N
MW358.45 g/mol
LogP2.49
Rot. Bonds10

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

(3R)-9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid (PubChem CID 10109056) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is (3R)-9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid.

Molecular Properties

Compound Name(3R)-9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid
PubChem CID10109056
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name(3R)-9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid
SMILESCc1ncc([C@H](CCCCCCc2cc(N)nc(N)n2)CC(=O)O)cn1
InChIInChI=1S/C18H26N6O2/c1-12-21-10-14(11-22-12)13(8-17(25)26)6-4-2-3-5-7-15-9-16(19)24-18(20)23-15/h9-11,13H,2-8H2,1H3,(H,25,26)(H4,19,20,23,24)/t13-/m1/s1
InChIKeyGYQWSGPGWQIRDK-CYBMUJFWSA-N
XLogP2.49
TPSA140.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid?
The IUPAC name of (3R)-9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid (CID 10109056) is (3R)-9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid.
What is the SMILES notation for (3R)-9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid?
The canonical SMILES for (3R)-9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid is Cc1ncc([C@H](CCCCCCc2cc(N)nc(N)n2)CC(=O)O)cn1.
What is the InChIKey of (3R)-9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid?
The InChIKey is GYQWSGPGWQIRDK-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-12-21-10-14(11-22-12)13(8-17(25)26)6-4-2-3-5-7-15-9-16(19)24-18(20)23-15/h9-11,13H,2-8H2,1H3,(H,25,26)(H4,19,20,23,24)/t13-/m1/s1.
What are the key properties of (3R)-9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid?
(3R)-9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid has a molecular weight of 358.45 g/mol, XLogP of 2.49, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid is sourced from PubChem (CID 10109056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).