4-[[2-(4-chlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid

C14H14ClN3O2 — CID 103247044

IUPAC4-[[2-(4-chlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNCCc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O2/c15-11-3-1-10(2-4-11)5-6-16-8-13-12(14(19)20)7-17-9-18-13/h1-4,7,9,16H,5-6,8H2,(H,19,20)
InChIKeyLTILJLOMOUAWQO-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.16
Rot. Bonds6

About 4-[[2-(4-chlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid

4-[[2-(4-chlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 103247044) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
PubChem CID103247044
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name4-[[2-(4-chlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNCCc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O2/c15-11-3-1-10(2-4-11)5-6-16-8-13-12(14(19)20)7-17-9-18-13/h1-4,7,9,16H,5-6,8H2,(H,19,20)
InChIKeyLTILJLOMOUAWQO-UHFFFAOYSA-N
XLogP2.16
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 103233787
4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103238229
4-[[(4-cyanophenyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103240110
4-[(2-carbamoyloxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103262153
4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103256332
4-[[(3-cyanophenyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103240146
4-[[(3-methoxyphenyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103239885
4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 103265330
4-[(2-methylsulfanylpropylamino)methyl]pyrimidine-5-carboxylic acid
CID 103265434
5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 20890227
2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894771
4-[(2-chloro-5-fluoroanilino)methyl]pyrimidine-5-carboxylic acid
CID 107528906

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[2-(4-chlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid (CID 103247044) is 4-[[2-(4-chlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[2-(4-chlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1CNCCc1ccc(Cl)cc1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is LTILJLOMOUAWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c15-11-3-1-10(2-4-11)5-6-16-8-13-12(14(19)20)7-17-9-18-13/h1-4,7,9,16H,5-6,8H2,(H,19,20).
What are the key properties of 4-[[2-(4-chlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid?
4-[[2-(4-chlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 291.74 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103247044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).