1-[6-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid

C18H21ClN4O3 — CID 113192836

IUPAC1-[6-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCOc1cc(Cl)c(C)cc1Nc1cc(N2CCC(C(=O)O)CC2)ncn1
InChIInChI=1S/C18H21ClN4O3/c1-11-7-14(15(26-2)8-13(11)19)22-16-9-17(21-10-20-16)23-5-3-12(4-6-23)18(24)25/h7-10,12H,3-6H2,1-2H3,(H,24,25)(H,20,21,22)
InChIKeyGOXRPFKNMVFJEC-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.49
Rot. Bonds5

About 1-[6-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 113192836) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 1-[6-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID113192836
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name1-[6-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCOc1cc(Cl)c(C)cc1Nc1cc(N2CCC(C(=O)O)CC2)ncn1
InChIInChI=1S/C18H21ClN4O3/c1-11-7-14(15(26-2)8-13(11)19)22-16-9-17(21-10-20-16)23-5-3-12(4-6-23)18(24)25/h7-10,12H,3-6H2,1-2H3,(H,24,25)(H,20,21,22)
InChIKeyGOXRPFKNMVFJEC-UHFFFAOYSA-N
XLogP3.49
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-(2,5-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192758
1-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192759
1-[6-(2-methoxy-5-methylanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193637
1-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192699
1-[6-[2,6-di(propan-2-yl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192822
N-(4-chloro-2-methoxy-5-methylphenyl)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 20929274
N-(4-chloro-2-methoxy-5-methylphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 108793991
methyl 2-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112856472
1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192798
1-(6-aminopyrimidin-4-yl)piperidine-4-carboxylic acid
CID 170957533
1-[4-[6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858485
1-[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193628

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 113192836) is 1-[6-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid is COc1cc(Cl)c(C)cc1Nc1cc(N2CCC(C(=O)O)CC2)ncn1.
What is the InChIKey of 1-[6-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is GOXRPFKNMVFJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-11-7-14(15(26-2)8-13(11)19)22-16-9-17(21-10-20-16)23-5-3-12(4-6-23)18(24)25/h7-10,12H,3-6H2,1-2H3,(H,24,25)(H,20,21,22).
What are the key properties of 1-[6-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 376.84 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 113192836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).