(1R,5S)-3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;formic acid

C16H22N4O6 — CID 154916124

IUPAC(1R,5S)-3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;formic acid
SMILESCc1nc(N(C)C)nc(N2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)c1C.O=CO
InChIInChI=1S/C15H20N4O4.CH2O2/c1-8-9(2)16-13(18(3)4)17-10(8)19-6-14(11(20)21)5-15(14,7-19)12(22)23;2-1-3/h5-7H2,1-4H3,(H,20,21)(H,22,23);1H,(H,2,3)/t14-,15+;
InChIKeyYKOUNHZXYRRIAV-KBGJBQQCSA-N
MW366.37 g/mol
LogP0.23
Rot. Bonds4

About (1R,5S)-3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;formic acid

(1R,5S)-3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;formic acid (PubChem CID 154916124) has the molecular formula C16H22N4O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is (1R,5S)-3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;formic acid.

Molecular Properties

Compound Name(1R,5S)-3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;formic acid
PubChem CID154916124
Molecular FormulaC16H22N4O6
Molecular Weight366.37 g/mol
Exact Mass366.15
IUPAC Name(1R,5S)-3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;formic acid
SMILESCc1nc(N(C)C)nc(N2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)c1C.O=CO
InChIInChI=1S/C15H20N4O4.CH2O2/c1-8-9(2)16-13(18(3)4)17-10(8)19-6-14(11(20)21)5-15(14,7-19)12(22)23;2-1-3/h5-7H2,1-4H3,(H,20,21)(H,22,23);1H,(H,2,3)/t14-,15+;
InChIKeyYKOUNHZXYRRIAV-KBGJBQQCSA-N
XLogP0.23
TPSA144.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;formic acid?
The IUPAC name of (1R,5S)-3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;formic acid (CID 154916124) is (1R,5S)-3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;formic acid.
What is the SMILES notation for (1R,5S)-3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;formic acid?
The canonical SMILES for (1R,5S)-3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;formic acid is Cc1nc(N(C)C)nc(N2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)c1C.O=CO.
What is the InChIKey of (1R,5S)-3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;formic acid?
The InChIKey is YKOUNHZXYRRIAV-KBGJBQQCSA-N. The full InChI is InChI=1S/C15H20N4O4.CH2O2/c1-8-9(2)16-13(18(3)4)17-10(8)19-6-14(11(20)21)5-15(14,7-19)12(22)23;2-1-3/h5-7H2,1-4H3,(H,20,21)(H,22,23);1H,(H,2,3)/t14-,15+;.
What are the key properties of (1R,5S)-3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;formic acid?
(1R,5S)-3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;formic acid has a molecular weight of 366.37 g/mol, XLogP of 0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;formic acid is sourced from PubChem (CID 154916124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).