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

C45H68N12O5 — CID 162253376

IUPAC9-(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
SMILESC.Cc1ncc(/C=C/C(O)CCCCc2cc(NC(=O)C(C)(C)C)nc(NC(=O)C(C)(C)C)n2)cn1.Cc1ncc(C(CCCCCCc2cc(N)nc(N)n2)CC(=O)O)cn1
InChIInChI=1S/C26H38N6O3.C18H26N6O2.CH4/c1-17-27-15-18(16-28-17)12-13-20(33)11-9-8-10-19-14-21(30-22(34)25(2,3)4)31-24(29-19)32-23(35)26(5,6)7;1-12-21-10-14(11-22-12)13(8-17(25)26)6-4-2-3-5-7-15-9-16(19)24-18(20)23-15;/h12-16,20,33H,8-11H2,1-7H3,(H2,29,30,31,32,34,35);9-11,13H,2-8H2,1H3,(H,25,26)(H4,19,20,23,24);1H4/b13-12+;;
InChIKeyZYGWWFNZPRNFMK-HPAIREQNSA-N
MW857.12 g/mol
LogP7.46
Rot. Bonds19

About 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

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 (PubChem CID 162253376) has the molecular formula C45H68N12O5 and a molecular weight of 857.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(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
PubChem CID162253376
Molecular FormulaC45H68N12O5
Molecular Weight857.12 g/mol
Exact Mass856.54
IUPAC Name9-(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
SMILESC.Cc1ncc(/C=C/C(O)CCCCc2cc(NC(=O)C(C)(C)C)nc(NC(=O)C(C)(C)C)n2)cn1.Cc1ncc(C(CCCCCCc2cc(N)nc(N)n2)CC(=O)O)cn1
InChIInChI=1S/C26H38N6O3.C18H26N6O2.CH4/c1-17-27-15-18(16-28-17)12-13-20(33)11-9-8-10-19-14-21(30-22(34)25(2,3)4)31-24(29-19)32-23(35)26(5,6)7;1-12-21-10-14(11-22-12)13(8-17(25)26)6-4-2-3-5-7-15-9-16(19)24-18(20)23-15;/h12-16,20,33H,8-11H2,1-7H3,(H2,29,30,31,32,34,35);9-11,13H,2-8H2,1H3,(H,25,26)(H4,19,20,23,24);1H4/b13-12+;;
InChIKeyZYGWWFNZPRNFMK-HPAIREQNSA-N
XLogP7.46
TPSA270.89 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500857.12
LogP ≤ 57.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.Cc1ncc(/C=C/C(O)CCCCc2cc(NC(=O)C(C)(C)C)nc(NC(=O)C(C)(C)C)n2)cn1.Cc1ncc(C(CCCCCCc2cc(N)nc(N)n2)CC(=O)O)cn1.
What is the InChIKey of 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?
The InChIKey is ZYGWWFNZPRNFMK-HPAIREQNSA-N. The full InChI is InChI=1S/C26H38N6O3.C18H26N6O2.CH4/c1-17-27-15-18(16-28-17)12-13-20(33)11-9-8-10-19-14-21(30-22(34)25(2,3)4)31-24(29-19)32-23(35)26(5,6)7;1-12-21-10-14(11-22-12)13(8-17(25)26)6-4-2-3-5-7-15-9-16(19)24-18(20)23-15;/h12-16,20,33H,8-11H2,1-7H3,(H2,29,30,31,32,34,35);9-11,13H,2-8H2,1H3,(H,25,26)(H4,19,20,23,24);1H4/b13-12+;;.
What are the key properties of 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?
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 has a molecular weight of 857.12 g/mol, XLogP of 7.46, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162253376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).