2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid

C14H14ClN3O4 — CID 118425010

IUPAC2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
SMILESCOc1ccc(CNc2cc(C(=O)O)nc(Cl)n2)c(OC)c1
InChIInChI=1S/C14H14ClN3O4/c1-21-9-4-3-8(11(5-9)22-2)7-16-12-6-10(13(19)20)17-14(15)18-12/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyNICBVAVOHXDLRZ-UHFFFAOYSA-N
MW323.74 g/mol
LogP2.46
Rot. Bonds6

About 2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid

2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid (PubChem CID 118425010) has the molecular formula C14H14ClN3O4 and a molecular weight of 323.74 g/mol. Its IUPAC name is 2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
PubChem CID118425010
Molecular FormulaC14H14ClN3O4
Molecular Weight323.74 g/mol
Exact Mass323.07
IUPAC Name2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
SMILESCOc1ccc(CNc2cc(C(=O)O)nc(Cl)n2)c(OC)c1
InChIInChI=1S/C14H14ClN3O4/c1-21-9-4-3-8(11(5-9)22-2)7-16-12-6-10(13(19)20)17-14(15)18-12/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyNICBVAVOHXDLRZ-UHFFFAOYSA-N
XLogP2.46
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 107553954
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 87481246
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxyaniline
CID 11587152
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
methyl 2-[(2,4-dimethoxyphenyl)methylamino]pyridine-4-carboxylate
CID 39782603
5-amino-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 139327511
5-chloro-2-cyclopropyl-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 67094756
4-N-[(2,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 80815552
6-[(2,4-dimethoxyphenyl)methylamino]pyridine-2-carbothioamide
CID 64596075
4-N-[(2,4-dimethoxyphenyl)methyl]-2-(fluoromethyl)pyrimidine-4,6-diamine
CID 169247534
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid
CID 11042399
5-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 138596099

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid (CID 118425010) is 2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid is COc1ccc(CNc2cc(C(=O)O)nc(Cl)n2)c(OC)c1.
What is the InChIKey of 2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid?
The InChIKey is NICBVAVOHXDLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O4/c1-21-9-4-3-8(11(5-9)22-2)7-16-12-6-10(13(19)20)17-14(15)18-12/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid?
2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid has a molecular weight of 323.74 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 118425010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).