6-(furan-2-ylmethylamino)-2-(3-methylphenyl)pyrimidine-4-carboxylic acid

C17H15N3O3 — CID 82170124

IUPAC6-(furan-2-ylmethylamino)-2-(3-methylphenyl)pyrimidine-4-carboxylic acid
SMILESCc1cccc(-c2nc(NCc3ccco3)cc(C(=O)O)n2)c1
InChIInChI=1S/C17H15N3O3/c1-11-4-2-5-12(8-11)16-19-14(17(21)22)9-15(20-16)18-10-13-6-3-7-23-13/h2-9H,10H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyQIHPFELYXRDFII-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.36
Rot. Bonds5

About 6-(furan-2-ylmethylamino)-2-(3-methylphenyl)pyrimidine-4-carboxylic acid

6-(furan-2-ylmethylamino)-2-(3-methylphenyl)pyrimidine-4-carboxylic acid (PubChem CID 82170124) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 6-(furan-2-ylmethylamino)-2-(3-methylphenyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(furan-2-ylmethylamino)-2-(3-methylphenyl)pyrimidine-4-carboxylic acid
PubChem CID82170124
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name6-(furan-2-ylmethylamino)-2-(3-methylphenyl)pyrimidine-4-carboxylic acid
SMILESCc1cccc(-c2nc(NCc3ccco3)cc(C(=O)O)n2)c1
InChIInChI=1S/C17H15N3O3/c1-11-4-2-5-12(8-11)16-19-14(17(21)22)9-15(20-16)18-10-13-6-3-7-23-13/h2-9H,10H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyQIHPFELYXRDFII-UHFFFAOYSA-N
XLogP3.36
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(furan-2-ylmethylamino)-2-phenylpyrimidine-4-carboxylic acid
CID 82170122
6-(furan-2-ylmethylamino)-2-(2-methylphenyl)pyrimidine-4-carboxylic acid
CID 82170123
6-(furan-2-ylmethylamino)-N-[(4-methylphenyl)methyl]-2-phenylpyrimidine-4-carboxamide
CID 112853891
6-(furan-2-ylmethylamino)-2-phenyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 112851601
N-(3,4-dimethylphenyl)-6-(furan-2-ylmethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853916
6-(furan-2-ylmethylamino)-2-phenyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 112853897
N-(3-fluorophenyl)-6-(furan-2-ylmethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853925
N-[3-[[6-(furan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112881203
N-(furan-2-ylmethyl)-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853104
4-N-(furan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 115915230
N-(furan-2-ylmethyl)-2-phenyl-6-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 112853936
N-(furan-2-ylmethyl)-6-(3-methylbutylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853943

Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-ylmethylamino)-2-(3-methylphenyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-(furan-2-ylmethylamino)-2-(3-methylphenyl)pyrimidine-4-carboxylic acid (CID 82170124) is 6-(furan-2-ylmethylamino)-2-(3-methylphenyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(furan-2-ylmethylamino)-2-(3-methylphenyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(furan-2-ylmethylamino)-2-(3-methylphenyl)pyrimidine-4-carboxylic acid is Cc1cccc(-c2nc(NCc3ccco3)cc(C(=O)O)n2)c1.
What is the InChIKey of 6-(furan-2-ylmethylamino)-2-(3-methylphenyl)pyrimidine-4-carboxylic acid?
The InChIKey is QIHPFELYXRDFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-11-4-2-5-12(8-11)16-19-14(17(21)22)9-15(20-16)18-10-13-6-3-7-23-13/h2-9H,10H2,1H3,(H,21,22)(H,18,19,20).
What are the key properties of 6-(furan-2-ylmethylamino)-2-(3-methylphenyl)pyrimidine-4-carboxylic acid?
6-(furan-2-ylmethylamino)-2-(3-methylphenyl)pyrimidine-4-carboxylic acid has a molecular weight of 309.33 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-ylmethylamino)-2-(3-methylphenyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82170124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).