4-[(4-tert-butylanilino)methyl]pyrimidine-5-carboxylic acid

C16H19N3O2 — CID 103232165

IUPAC4-[(4-tert-butylanilino)methyl]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)c1ccc(NCc2ncncc2C(=O)O)cc1
InChIInChI=1S/C16H19N3O2/c1-16(2,3)11-4-6-12(7-5-11)18-9-14-13(15(20)21)8-17-10-19-14/h4-8,10,18H,9H2,1-3H3,(H,20,21)
InChIKeyQYGDZSSOLXTULE-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.08
Rot. Bonds4

About 4-[(4-tert-butylanilino)methyl]pyrimidine-5-carboxylic acid

4-[(4-tert-butylanilino)methyl]pyrimidine-5-carboxylic acid (PubChem CID 103232165) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 4-[(4-tert-butylanilino)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-tert-butylanilino)methyl]pyrimidine-5-carboxylic acid
PubChem CID103232165
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name4-[(4-tert-butylanilino)methyl]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)c1ccc(NCc2ncncc2C(=O)O)cc1
InChIInChI=1S/C16H19N3O2/c1-16(2,3)11-4-6-12(7-5-11)18-9-14-13(15(20)21)8-17-10-19-14/h4-8,10,18H,9H2,1-3H3,(H,20,21)
InChIKeyQYGDZSSOLXTULE-UHFFFAOYSA-N
XLogP3.08
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,4-dicyanoanilino)methyl]pyrimidine-5-carboxylic acid
CID 107791342
4-[(4-bromo-3,5-dimethylanilino)methyl]pyrimidine-5-carboxylic acid
CID 107575599
4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106190742
4-[(2-methylbut-3-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103252044
4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 103265330
4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 103256249
4-[(pyrrol-1-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103255594
4-[[(2-hydroxy-2-methylpentyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106294451
4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103238229
4-[(2,5-dimethoxyanilino)methyl]pyrimidine-5-carboxylic acid
CID 103233124
4-[(5-bromo-2-methoxyanilino)methyl]pyrimidine-5-carboxylic acid
CID 103247624
4-[(2-chloro-5-fluoroanilino)methyl]pyrimidine-5-carboxylic acid
CID 107528906

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylanilino)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(4-tert-butylanilino)methyl]pyrimidine-5-carboxylic acid (CID 103232165) is 4-[(4-tert-butylanilino)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(4-tert-butylanilino)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(4-tert-butylanilino)methyl]pyrimidine-5-carboxylic acid is CC(C)(C)c1ccc(NCc2ncncc2C(=O)O)cc1.
What is the InChIKey of 4-[(4-tert-butylanilino)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is QYGDZSSOLXTULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-16(2,3)11-4-6-12(7-5-11)18-9-14-13(15(20)21)8-17-10-19-14/h4-8,10,18H,9H2,1-3H3,(H,20,21).
What are the key properties of 4-[(4-tert-butylanilino)methyl]pyrimidine-5-carboxylic acid?
4-[(4-tert-butylanilino)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 285.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylanilino)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103232165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).