4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylic acid

C12H9Cl2N3O2 — CID 116640812

IUPAC4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylic acid
SMILESNc1nc(Cc2ccc(Cl)cc2Cl)ncc1C(=O)O
InChIInChI=1S/C12H9Cl2N3O2/c13-7-2-1-6(9(14)4-7)3-10-16-5-8(12(18)19)11(15)17-10/h1-2,4-5H,3H2,(H,18,19)(H2,15,16,17)
InChIKeyMLDRMONTWYNPFK-UHFFFAOYSA-N
MW298.13 g/mol
LogP2.65
Rot. Bonds3

About 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylic acid

4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylic acid (PubChem CID 116640812) has the molecular formula C12H9Cl2N3O2 and a molecular weight of 298.13 g/mol. Its IUPAC name is 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylic acid
PubChem CID116640812
Molecular FormulaC12H9Cl2N3O2
Molecular Weight298.13 g/mol
Exact Mass297.01
IUPAC Name4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylic acid
SMILESNc1nc(Cc2ccc(Cl)cc2Cl)ncc1C(=O)O
InChIInChI=1S/C12H9Cl2N3O2/c13-7-2-1-6(9(14)4-7)3-10-16-5-8(12(18)19)11(15)17-10/h1-2,4-5H,3H2,(H,18,19)(H2,15,16,17)
InChIKeyMLDRMONTWYNPFK-UHFFFAOYSA-N
XLogP2.65
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylate
CID 116646746
4-amino-2-[(2,4-dichlorophenyl)methyl]-6-methylpyrimidine-5-carboxylic acid
CID 116647394
2-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxylic acid
CID 63038273
2-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 63038444
4-amino-2-[(dimethylamino)methyl]pyrimidine-5-carboxylic acid
CID 116640960
4-amino-2-chloropyrimidine-5-carboxylic acid
CID 46863895
2-[(2,4-dichlorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-amine
CID 66307695
5-[(2,4-dichlorophenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 3779331
4-amino-2-[(2-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 116647848
4-[(4-bromo-2-chlorophenyl)methyl]-5,6-dichloropyridine-3-carboxylic acid
CID 59636559
5-chloro-2-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 8707091
methyl 4-amino-2-[(2,6-dichlorophenyl)methyl]pyrimidine-5-carboxylate
CID 116646730

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylic acid (CID 116640812) is 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylic acid is Nc1nc(Cc2ccc(Cl)cc2Cl)ncc1C(=O)O.
What is the InChIKey of 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is MLDRMONTWYNPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O2/c13-7-2-1-6(9(14)4-7)3-10-16-5-8(12(18)19)11(15)17-10/h1-2,4-5H,3H2,(H,18,19)(H2,15,16,17).
What are the key properties of 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylic acid?
4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 298.13 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 116640812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).