2-[[1-[[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid

C19H18N8O4 — CID 171818630

IUPAC2-[[1-[[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid
SMILESCOc1c(NCn2cc(Nc3ncc(C(=O)O)cn3)cn2)cccc1-c1nnc(C)o1
InChIInChI=1S/C19H18N8O4/c1-11-25-26-17(31-11)14-4-3-5-15(16(14)30-2)22-10-27-9-13(8-23-27)24-19-20-6-12(7-21-19)18(28)29/h3-9,22H,10H2,1-2H3,(H,28,29)(H,20,21,24)
InChIKeyUWCNCQRDHLXCPH-UHFFFAOYSA-N
MW422.41 g/mol
LogP2.55
Rot. Bonds8

About 2-[[1-[[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid

2-[[1-[[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid (PubChem CID 171818630) has the molecular formula C19H18N8O4 and a molecular weight of 422.41 g/mol. Its IUPAC name is 2-[[1-[[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid
PubChem CID171818630
Molecular FormulaC19H18N8O4
Molecular Weight422.41 g/mol
Exact Mass422.15
IUPAC Name2-[[1-[[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid
SMILESCOc1c(NCn2cc(Nc3ncc(C(=O)O)cn3)cn2)cccc1-c1nnc(C)o1
InChIInChI=1S/C19H18N8O4/c1-11-25-26-17(31-11)14-4-3-5-15(16(14)30-2)22-10-27-9-13(8-23-27)24-19-20-6-12(7-21-19)18(28)29/h3-9,22H,10H2,1-2H3,(H,28,29)(H,20,21,24)
InChIKeyUWCNCQRDHLXCPH-UHFFFAOYSA-N
XLogP2.55
TPSA153.11 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[1-[[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid (CID 171818630) is 2-[[1-[[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[1-[[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[1-[[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid is COc1c(NCn2cc(Nc3ncc(C(=O)O)cn3)cn2)cccc1-c1nnc(C)o1.
What is the InChIKey of 2-[[1-[[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid?
The InChIKey is UWCNCQRDHLXCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8O4/c1-11-25-26-17(31-11)14-4-3-5-15(16(14)30-2)22-10-27-9-13(8-23-27)24-19-20-6-12(7-21-19)18(28)29/h3-9,22H,10H2,1-2H3,(H,28,29)(H,20,21,24).
What are the key properties of 2-[[1-[[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid?
2-[[1-[[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid has a molecular weight of 422.41 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 171818630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).