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

C16H19N3O2 — CID 102974411

IUPAC4-[(N-butylanilino)methyl]pyrimidine-5-carboxylic acid
SMILESCCCCN(Cc1ncncc1C(=O)O)c1ccccc1
InChIInChI=1S/C16H19N3O2/c1-2-3-9-19(13-7-5-4-6-8-13)11-15-14(16(20)21)10-17-12-18-15/h4-8,10,12H,2-3,9,11H2,1H3,(H,20,21)
InChIKeyAXTKNOWECSMTPH-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.98
Rot. Bonds7

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

4-[(N-butylanilino)methyl]pyrimidine-5-carboxylic acid (PubChem CID 102974411) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 4-[(N-butylanilino)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(N-butylanilino)methyl]pyrimidine-5-carboxylic acid
PubChem CID102974411
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name4-[(N-butylanilino)methyl]pyrimidine-5-carboxylic acid
SMILESCCCCN(Cc1ncncc1C(=O)O)c1ccccc1
InChIInChI=1S/C16H19N3O2/c1-2-3-9-19(13-7-5-4-6-8-13)11-15-14(16(20)21)10-17-12-18-15/h4-8,10,12H,2-3,9,11H2,1H3,(H,20,21)
InChIKeyAXTKNOWECSMTPH-UHFFFAOYSA-N
XLogP2.98
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[methyl(pentan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 102974186
4-(propylsulfonylmethyl)pyrimidine-5-carboxylic acid
CID 102974083
3-[(N-butylanilino)methyl]thiophene-2-carboxylic acid
CID 64585013
1-(4-butylpyrimidin-5-yl)ethanone
CID 134232380
2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid
CID 13212636
4-(propoxymethyl)pyrimidine-5-carboxylic acid
CID 102973610
N-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
CID 79764087
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660
3-(N-butylanilino)propanamide
CID 63172183
2-(carboxymethoxy)acetic acid;N,N-dibutylaniline
CID 160531229
4-(benzenesulfonylmethyl)pyrimidine-5-carboxylic acid
CID 102974062
4-[[1-cyanopropan-2-yl(methyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 102974377

Frequently Asked Questions

What is the IUPAC name of 4-[(N-butylanilino)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(N-butylanilino)methyl]pyrimidine-5-carboxylic acid (CID 102974411) is 4-[(N-butylanilino)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(N-butylanilino)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(N-butylanilino)methyl]pyrimidine-5-carboxylic acid is CCCCN(Cc1ncncc1C(=O)O)c1ccccc1.
What is the InChIKey of 4-[(N-butylanilino)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is AXTKNOWECSMTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-2-3-9-19(13-7-5-4-6-8-13)11-15-14(16(20)21)10-17-12-18-15/h4-8,10,12H,2-3,9,11H2,1H3,(H,20,21).
What are the key properties of 4-[(N-butylanilino)methyl]pyrimidine-5-carboxylic acid?
4-[(N-butylanilino)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 285.35 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-butylanilino)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102974411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).