2-methylpyrimidine;9-(7-nitroso-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C22H31N5O3 — CID 142124946

IUPAC2-methylpyrimidine;9-(7-nitroso-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCc1ncccn1.O=NC1CCc2ccc(CCCCCCCCC(=O)O)nc2N1
InChIInChI=1S/C17H25N3O3.C5H6N2/c21-16(22)8-6-4-2-1-3-5-7-14-11-9-13-10-12-15(20-23)19-17(13)18-14;1-5-6-3-2-4-7-5/h9,11,15H,1-8,10,12H2,(H,18,19)(H,21,22);2-4H,1H3
InChIKeyFAUMVWMGHYDRCM-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.68
Rot. Bonds10

About 2-methylpyrimidine;9-(7-nitroso-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

2-methylpyrimidine;9-(7-nitroso-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 142124946) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-methylpyrimidine;9-(7-nitroso-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name2-methylpyrimidine;9-(7-nitroso-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID142124946
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name2-methylpyrimidine;9-(7-nitroso-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCc1ncccn1.O=NC1CCc2ccc(CCCCCCCCC(=O)O)nc2N1
InChIInChI=1S/C17H25N3O3.C5H6N2/c21-16(22)8-6-4-2-1-3-5-7-14-11-9-13-10-12-15(20-23)19-17(13)18-14;1-5-6-3-2-4-7-5/h9,11,15H,1-8,10,12H2,(H,18,19)(H,21,22);2-4H,1H3
InChIKeyFAUMVWMGHYDRCM-UHFFFAOYSA-N
XLogP4.68
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-(8-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid
CID 142077549
ethane;2-methylpyrimidine;9-(1,8-naphthyridin-2-yl)nonanoic acid;propane
CID 142124953
ethane;5-(1,8-naphthyridin-2-yl)pentanoic acid
CID 162436158
4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride
CID 169448886
4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139467801
10-(6-methyl-2-pyridinyl)decanoic acid
CID 151281949
ethane-1,2-diamine;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 10181888
4-(1,8-naphthyridin-2-yl)butanoic acid
CID 25419194
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
3-[3-[3-(8-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]-2-oxoimidazolidin-1-yl]propanoic acid
CID 142076914
2-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol
CID 134511081

Frequently Asked Questions

What is the IUPAC name of 2-methylpyrimidine;9-(7-nitroso-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of 2-methylpyrimidine;9-(7-nitroso-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 142124946) is 2-methylpyrimidine;9-(7-nitroso-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for 2-methylpyrimidine;9-(7-nitroso-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for 2-methylpyrimidine;9-(7-nitroso-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is Cc1ncccn1.O=NC1CCc2ccc(CCCCCCCCC(=O)O)nc2N1.
What is the InChIKey of 2-methylpyrimidine;9-(7-nitroso-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is FAUMVWMGHYDRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3.C5H6N2/c21-16(22)8-6-4-2-1-3-5-7-14-11-9-13-10-12-15(20-23)19-17(13)18-14;1-5-6-3-2-4-7-5/h9,11,15H,1-8,10,12H2,(H,18,19)(H,21,22);2-4H,1H3.
What are the key properties of 2-methylpyrimidine;9-(7-nitroso-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
2-methylpyrimidine;9-(7-nitroso-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 413.52 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpyrimidine;9-(7-nitroso-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 142124946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).