2-butoxy-4-[[4-(dimethylamino)phenyl]methylamino]pyrimidine-5-carboxylic acid

C18H24N4O3 — CID 178100026

IUPAC2-butoxy-4-[[4-(dimethylamino)phenyl]methylamino]pyrimidine-5-carboxylic acid
SMILESCCCCOc1ncc(C(=O)O)c(NCc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C18H24N4O3/c1-4-5-10-25-18-20-12-15(17(23)24)16(21-18)19-11-13-6-8-14(9-7-13)22(2)3/h6-9,12H,4-5,10-11H2,1-3H3,(H,23,24)(H,19,20,21)
InChIKeyPZEMRESZEOWHGO-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.03
Rot. Bonds9

About 2-butoxy-4-[[4-(dimethylamino)phenyl]methylamino]pyrimidine-5-carboxylic acid

2-butoxy-4-[[4-(dimethylamino)phenyl]methylamino]pyrimidine-5-carboxylic acid (PubChem CID 178100026) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-butoxy-4-[[4-(dimethylamino)phenyl]methylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-butoxy-4-[[4-(dimethylamino)phenyl]methylamino]pyrimidine-5-carboxylic acid
PubChem CID178100026
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name2-butoxy-4-[[4-(dimethylamino)phenyl]methylamino]pyrimidine-5-carboxylic acid
SMILESCCCCOc1ncc(C(=O)O)c(NCc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C18H24N4O3/c1-4-5-10-25-18-20-12-15(17(23)24)16(21-18)19-11-13-6-8-14(9-7-13)22(2)3/h6-9,12H,4-5,10-11H2,1-3H3,(H,23,24)(H,19,20,21)
InChIKeyPZEMRESZEOWHGO-UHFFFAOYSA-N
XLogP3.03
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid
CID 178100025
4-(benzylamino)-2-phenylpyrimidine-5-carboxylic acid
CID 20562052
4-(benzylamino)-2-[(2-methylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 53215102
N-[4-(dimethylamino)phenyl]-5-[(4-methoxyphenyl)methylamino]pyridine-2-carboxamide
CID 109190538
2-amino-6-[[4-(dimethylamino)phenyl]methylamino]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
CID 82555861
1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38948989
4-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-3-methoxybenzamide
CID 9303955
4-(benzylamino)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid
CID 53215114
4-[[4-(dimethylsulfamoyl)phenyl]methylamino]pyrimidine-5-carboxylic acid
CID 72899482
N-[[4-(dimethylamino)phenyl]methyl]octadecanamide
CID 154276818
2-[4-[[4-(dimethylamino)phenyl]methylamino]benzoyl]benzoic acid
CID 71339096
2-[(4-ethylphenyl)methylamino]pyridine-3-carboxylic acid
CID 106900004

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4-[[4-(dimethylamino)phenyl]methylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-butoxy-4-[[4-(dimethylamino)phenyl]methylamino]pyrimidine-5-carboxylic acid (CID 178100026) is 2-butoxy-4-[[4-(dimethylamino)phenyl]methylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-butoxy-4-[[4-(dimethylamino)phenyl]methylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-butoxy-4-[[4-(dimethylamino)phenyl]methylamino]pyrimidine-5-carboxylic acid is CCCCOc1ncc(C(=O)O)c(NCc2ccc(N(C)C)cc2)n1.
What is the InChIKey of 2-butoxy-4-[[4-(dimethylamino)phenyl]methylamino]pyrimidine-5-carboxylic acid?
The InChIKey is PZEMRESZEOWHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-4-5-10-25-18-20-12-15(17(23)24)16(21-18)19-11-13-6-8-14(9-7-13)22(2)3/h6-9,12H,4-5,10-11H2,1-3H3,(H,23,24)(H,19,20,21).
What are the key properties of 2-butoxy-4-[[4-(dimethylamino)phenyl]methylamino]pyrimidine-5-carboxylic acid?
2-butoxy-4-[[4-(dimethylamino)phenyl]methylamino]pyrimidine-5-carboxylic acid has a molecular weight of 344.42 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-[[4-(dimethylamino)phenyl]methylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 178100026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).