9-[2-amino-6-(ethylamino)pyrimidin-4-yl]-3-(2-methylpyrimidin-5-yl)nonanoic acid

C20H30N6O2 — CID 20622463

IUPAC9-[2-amino-6-(ethylamino)pyrimidin-4-yl]-3-(2-methylpyrimidin-5-yl)nonanoic acid
SMILESCCNc1cc(CCCCCCC(CC(=O)O)c2cnc(C)nc2)nc(N)n1
InChIInChI=1S/C20H30N6O2/c1-3-22-18-11-17(25-20(21)26-18)9-7-5-4-6-8-15(10-19(27)28)16-12-23-14(2)24-13-16/h11-13,15H,3-10H2,1-2H3,(H,27,28)(H3,21,22,25,26)
InChIKeyVNBIIYTXAHMSBX-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.34
Rot. Bonds12

About 9-[2-amino-6-(ethylamino)pyrimidin-4-yl]-3-(2-methylpyrimidin-5-yl)nonanoic acid

9-[2-amino-6-(ethylamino)pyrimidin-4-yl]-3-(2-methylpyrimidin-5-yl)nonanoic acid (PubChem CID 20622463) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 9-[2-amino-6-(ethylamino)pyrimidin-4-yl]-3-(2-methylpyrimidin-5-yl)nonanoic acid.

Molecular Properties

Compound Name9-[2-amino-6-(ethylamino)pyrimidin-4-yl]-3-(2-methylpyrimidin-5-yl)nonanoic acid
PubChem CID20622463
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC Name9-[2-amino-6-(ethylamino)pyrimidin-4-yl]-3-(2-methylpyrimidin-5-yl)nonanoic acid
SMILESCCNc1cc(CCCCCCC(CC(=O)O)c2cnc(C)nc2)nc(N)n1
InChIInChI=1S/C20H30N6O2/c1-3-22-18-11-17(25-20(21)26-18)9-7-5-4-6-8-15(10-19(27)28)16-12-23-14(2)24-13-16/h11-13,15H,3-10H2,1-2H3,(H,27,28)(H3,21,22,25,26)
InChIKeyVNBIIYTXAHMSBX-UHFFFAOYSA-N
XLogP3.34
TPSA126.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.34
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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Related Compounds

PharmaGSID_47333
CID 9951932
(S)-3-Pyrimidin-5-yl-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 9929222
(S)-3-(2-Methoxy-pyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 10135509
(S)-3-(2-Isopropyl-pyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 11292789
9-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]nonanoic acid
CID 77847002
3-(2-Methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 10134521
3-Pyrimidin-5-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 9870163
(3R)-5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 9823317
(3S)-5,5-difluoro-3-pyrimidin-5-yl-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid
CID 10112735
(3S)-5,5-difluoro-3-(2-methoxypyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 10113774
(3S)-9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 10115362
9-(3-Cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 10115363

Frequently Asked Questions

What is the IUPAC name of 9-[2-amino-6-(ethylamino)pyrimidin-4-yl]-3-(2-methylpyrimidin-5-yl)nonanoic acid?
The IUPAC name of 9-[2-amino-6-(ethylamino)pyrimidin-4-yl]-3-(2-methylpyrimidin-5-yl)nonanoic acid (CID 20622463) is 9-[2-amino-6-(ethylamino)pyrimidin-4-yl]-3-(2-methylpyrimidin-5-yl)nonanoic acid.
What is the SMILES notation for 9-[2-amino-6-(ethylamino)pyrimidin-4-yl]-3-(2-methylpyrimidin-5-yl)nonanoic acid?
The canonical SMILES for 9-[2-amino-6-(ethylamino)pyrimidin-4-yl]-3-(2-methylpyrimidin-5-yl)nonanoic acid is CCNc1cc(CCCCCCC(CC(=O)O)c2cnc(C)nc2)nc(N)n1.
What is the InChIKey of 9-[2-amino-6-(ethylamino)pyrimidin-4-yl]-3-(2-methylpyrimidin-5-yl)nonanoic acid?
The InChIKey is VNBIIYTXAHMSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2/c1-3-22-18-11-17(25-20(21)26-18)9-7-5-4-6-8-15(10-19(27)28)16-12-23-14(2)24-13-16/h11-13,15H,3-10H2,1-2H3,(H,27,28)(H3,21,22,25,26).
What are the key properties of 9-[2-amino-6-(ethylamino)pyrimidin-4-yl]-3-(2-methylpyrimidin-5-yl)nonanoic acid?
9-[2-amino-6-(ethylamino)pyrimidin-4-yl]-3-(2-methylpyrimidin-5-yl)nonanoic acid has a molecular weight of 386.50 g/mol, XLogP of 3.34, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-amino-6-(ethylamino)pyrimidin-4-yl]-3-(2-methylpyrimidin-5-yl)nonanoic acid is sourced from PubChem (CID 20622463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).