7-[(5-cyanopyrimidin-4-yl)amino]heptanoic acid

C12H16N4O2 — CID 112754997

IUPAC7-[(5-cyanopyrimidin-4-yl)amino]heptanoic acid
SMILESN#Cc1cncnc1NCCCCCCC(=O)O
InChIInChI=1S/C12H16N4O2/c13-7-10-8-14-9-16-12(10)15-6-4-2-1-3-5-11(17)18/h8-9H,1-6H2,(H,17,18)(H,14,15,16)
InChIKeyZHKPNSCXNLADME-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.80
Rot. Bonds8

About 7-[(5-cyanopyrimidin-4-yl)amino]heptanoic acid

7-[(5-cyanopyrimidin-4-yl)amino]heptanoic acid (PubChem CID 112754997) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 7-[(5-cyanopyrimidin-4-yl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(5-cyanopyrimidin-4-yl)amino]heptanoic acid
PubChem CID112754997
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name7-[(5-cyanopyrimidin-4-yl)amino]heptanoic acid
SMILESN#Cc1cncnc1NCCCCCCC(=O)O
InChIInChI=1S/C12H16N4O2/c13-7-10-8-14-9-16-12(10)15-6-4-2-1-3-5-11(17)18/h8-9H,1-6H2,(H,17,18)(H,14,15,16)
InChIKeyZHKPNSCXNLADME-UHFFFAOYSA-N
XLogP1.80
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(5-Fluoropyrimidin-2-yl)amino]heptanoic acid
CID 104605843
4-[2-[(5-Fluoropyrimidin-2-yl)amino]ethyl]heptanoic acid
CID 104605929
5-(5-Cyanopyrimidin-2-YL)pentanoic acid
CID 45117340
(2S)-6-[[2-(6-aminohexylamino)-5-bromopyrimidin-4-yl]amino]-2-methylhexanoic acid
CID 118439980
(2S)-2-amino-7-[(4-aminopyrimidin-2-yl)amino]heptanoic acid
CID 166811761
1-[[4-(Dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 175245235
7-(Pyrimidin-2-ylamino)heptanoic acid
CID 24699836
6-(Pyrimidin-4-ylamino)hexanoic acid
CID 61252586
7-(Pyrimidin-4-ylamino)heptanoic acid
CID 61252776
6-[(2-Methylpyrimidin-4-yl)amino]hexanoic acid
CID 62784365
7-[(2-Methylpyrimidin-4-yl)amino]heptanoic acid
CID 62784543
Methyl 6-[(5-methylpyrimidin-2-yl)amino]hexanoate
CID 63205769

Frequently Asked Questions

What is the IUPAC name of 7-[(5-cyanopyrimidin-4-yl)amino]heptanoic acid?
The IUPAC name of 7-[(5-cyanopyrimidin-4-yl)amino]heptanoic acid (CID 112754997) is 7-[(5-cyanopyrimidin-4-yl)amino]heptanoic acid.
What is the SMILES notation for 7-[(5-cyanopyrimidin-4-yl)amino]heptanoic acid?
The canonical SMILES for 7-[(5-cyanopyrimidin-4-yl)amino]heptanoic acid is N#Cc1cncnc1NCCCCCCC(=O)O.
What is the InChIKey of 7-[(5-cyanopyrimidin-4-yl)amino]heptanoic acid?
The InChIKey is ZHKPNSCXNLADME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c13-7-10-8-14-9-16-12(10)15-6-4-2-1-3-5-11(17)18/h8-9H,1-6H2,(H,17,18)(H,14,15,16).
What are the key properties of 7-[(5-cyanopyrimidin-4-yl)amino]heptanoic acid?
7-[(5-cyanopyrimidin-4-yl)amino]heptanoic acid has a molecular weight of 248.29 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-cyanopyrimidin-4-yl)amino]heptanoic acid is sourced from PubChem (CID 112754997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).