2-amino-4-[(4-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylic acid

C13H12ClN3O3 — CID 54851309

IUPAC2-amino-4-[(4-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(N)nc(COc2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C13H12ClN3O3/c1-7-11(12(18)19)10(17-13(15)16-7)6-20-9-4-2-8(14)3-5-9/h2-5H,6H2,1H3,(H,18,19)(H2,15,16,17)
InChIKeyMYPSXQNEICTICS-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.30
Rot. Bonds4

About 2-amino-4-[(4-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylic acid

2-amino-4-[(4-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylic acid (PubChem CID 54851309) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 2-amino-4-[(4-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-amino-4-[(4-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylic acid
PubChem CID54851309
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name2-amino-4-[(4-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(N)nc(COc2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C13H12ClN3O3/c1-7-11(12(18)19)10(17-13(15)16-7)6-20-9-4-2-8(14)3-5-9/h2-5H,6H2,1H3,(H,18,19)(H2,15,16,17)
InChIKeyMYPSXQNEICTICS-UHFFFAOYSA-N
XLogP2.30
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-methyl-6-(naphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
CID 54851615
2-amino-4-methyl-6-[(4-methylphenoxy)methyl]pyrimidine-5-carboxamide
CID 54851072
ethyl 2-amino-4-[(4-methoxyphenoxy)methyl]-6-methylpyrimidine-5-carboxylate
CID 54851405
2-amino-N,4-dimethyl-6-[(4-phenylphenoxy)methyl]pyrimidine-5-carboxamide
CID 54854022
2-amino-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-6-methylpyrimidine-5-carboxamide
CID 54850622
2-amino-N,N-diethyl-4-methyl-6-[(4-propan-2-ylphenoxy)methyl]pyrimidine-5-carboxamide
CID 54853778
2-amino-4-methyl-6-(naphthalen-2-yloxymethyl)pyrimidine-5-carboxamide
CID 54850982
2-amino-4-[(4-tert-butylphenoxy)methyl]-N,N-diethyl-6-methylpyrimidine-5-carboxamide
CID 54854084
2-[(4-chlorophenoxy)methyl]-4-methylpyrimidine-5-carboxylic acid
CID 53214743
2-amino-4-[(2,4-dichlorophenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide
CID 54851529
2-[(4-chlorophenoxy)methyl]-8-methylimidazo[1,2-a]pyridine-3-carboxylic acid
CID 94968829
4-[(3-methylquinoxalin-2-yl)methoxy]benzoic acid
CID 4601596

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-amino-4-[(4-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylic acid (CID 54851309) is 2-amino-4-[(4-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-amino-4-[(4-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-amino-4-[(4-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylic acid is Cc1nc(N)nc(COc2ccc(Cl)cc2)c1C(=O)O.
What is the InChIKey of 2-amino-4-[(4-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is MYPSXQNEICTICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-7-11(12(18)19)10(17-13(15)16-7)6-20-9-4-2-8(14)3-5-9/h2-5H,6H2,1H3,(H,18,19)(H2,15,16,17).
What are the key properties of 2-amino-4-[(4-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylic acid?
2-amino-4-[(4-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 293.71 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(4-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 54851309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).