2-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrimidine-4-carboxylic acid

C11H13N3O3 — CID 167965167

IUPAC2-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(NCC2=CCCOC2)n1
InChIInChI=1S/C11H13N3O3/c15-10(16)9-3-4-12-11(14-9)13-6-8-2-1-5-17-7-8/h2-4H,1,5-7H2,(H,15,16)(H,12,13,14)
InChIKeyBSHKRJJTHXAEJJ-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.93
Rot. Bonds4

About 2-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrimidine-4-carboxylic acid

2-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrimidine-4-carboxylic acid (PubChem CID 167965167) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrimidine-4-carboxylic acid
PubChem CID167965167
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name2-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(NCC2=CCCOC2)n1
InChIInChI=1S/C11H13N3O3/c15-10(16)9-3-4-12-11(14-9)13-6-8-2-1-5-17-7-8/h2-4H,1,5-7H2,(H,15,16)(H,12,13,14)
InChIKeyBSHKRJJTHXAEJJ-UHFFFAOYSA-N
XLogP0.93
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-thiazol-5-ylmethylamino)pyrimidine-4-carboxylic acid
CID 107554461
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2-(2-methylpropylamino)pyrimidine-4-carboxylic acid
CID 103689466
N-(3,6-dihydro-2H-pyran-5-ylmethyl)aniline
CID 115741869
2-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 107553513
2-(5-methylhexylamino)pyrimidine-4-carboxylic acid
CID 107554244
2-[(2-fluoro-3-methylbut-2-enyl)amino]pyrimidine-4-carboxylic acid
CID 167956665
2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carboxylic acid
CID 106342754
2-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]pyrimidine-4-carboxylic acid
CID 166331126
2-[3-(2-methoxyethoxy)propylamino]pyrimidine-4-carboxylic acid
CID 114098769
2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carboxylic acid
CID 106162730
2-(3-propoxypropylamino)pyrimidine-4-carboxylic acid
CID 107554293

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrimidine-4-carboxylic acid (CID 167965167) is 2-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(NCC2=CCCOC2)n1.
What is the InChIKey of 2-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrimidine-4-carboxylic acid?
The InChIKey is BSHKRJJTHXAEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c15-10(16)9-3-4-12-11(14-9)13-6-8-2-1-5-17-7-8/h2-4H,1,5-7H2,(H,15,16)(H,12,13,14).
What are the key properties of 2-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrimidine-4-carboxylic acid?
2-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrimidine-4-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 167965167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).