ethyl 4-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-2-phenylpyrimidine-5-carboxylate

C26H22N6O2 — CID 108778745

IUPACethyl 4-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1Nc1cc(C)nn1-c1ccc2ccccc2n1
InChIInChI=1S/C26H22N6O2/c1-3-34-26(33)20-16-27-24(19-10-5-4-6-11-19)30-25(20)29-23-15-17(2)31-32(23)22-14-13-18-9-7-8-12-21(18)28-22/h4-16H,3H2,1-2H3,(H,27,29,30)
InChIKeyBVTWJXQAFGWBDP-UHFFFAOYSA-N
MW450.50 g/mol
LogP5.11
Rot. Bonds6

About ethyl 4-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-2-phenylpyrimidine-5-carboxylate

ethyl 4-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-2-phenylpyrimidine-5-carboxylate (PubChem CID 108778745) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is ethyl 4-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-2-phenylpyrimidine-5-carboxylate
PubChem CID108778745
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC Nameethyl 4-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1Nc1cc(C)nn1-c1ccc2ccccc2n1
InChIInChI=1S/C26H22N6O2/c1-3-34-26(33)20-16-27-24(19-10-5-4-6-11-19)30-25(20)29-23-15-17(2)31-32(23)22-14-13-18-9-7-8-12-21(18)28-22/h4-16H,3H2,1-2H3,(H,27,29,30)
InChIKeyBVTWJXQAFGWBDP-UHFFFAOYSA-N
XLogP5.11
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-2-phenylpyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 2-methyl-4-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]pyrimidine-5-carboxylate
CID 108778727
ethyl 4-(2-aminoanilino)-2-phenylpyrimidine-5-carboxylate
CID 20554387
3-chloro-N-(5-methyl-2-quinolin-2-ylpyrazol-3-yl)quinoxalin-2-amine
CID 108778771
ethyl 4-(4-methoxyanilino)-2-phenylpyrimidine-5-carboxylate
CID 756815
ethyl 4-[(6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]-2-phenylpyrimidine-5-carboxylate
CID 108776559
ethyl 2-(3-methylphenyl)-4-(4-quinolin-2-ylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 108776903
1,1-diethyl-3-(5-methyl-2-quinolin-2-ylpyrazol-3-yl)urea
CID 108746548
N-(5-methyl-2-quinolin-2-ylpyrazol-3-yl)-1H-benzimidazol-2-amine
CID 108778767
2-cyano-N-(5-methyl-2-quinolin-2-ylpyrazol-3-yl)acetamide
CID 108768765
2-bromo-N-(5-methyl-2-quinolin-2-ylpyrazol-3-yl)butanamide
CID 108746538
ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(2-methylanilino)pyrimidine-5-carboxylate
CID 3839472
ethyl 4-[4-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 108768806

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-2-phenylpyrimidine-5-carboxylate (CID 108778745) is ethyl 4-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-2-phenylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2)nc1Nc1cc(C)nn1-c1ccc2ccccc2n1.
What is the InChIKey of ethyl 4-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-2-phenylpyrimidine-5-carboxylate?
The InChIKey is BVTWJXQAFGWBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2/c1-3-34-26(33)20-16-27-24(19-10-5-4-6-11-19)30-25(20)29-23-15-17(2)31-32(23)22-14-13-18-9-7-8-12-21(18)28-22/h4-16H,3H2,1-2H3,(H,27,29,30).
What are the key properties of ethyl 4-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-2-phenylpyrimidine-5-carboxylate?
ethyl 4-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-2-phenylpyrimidine-5-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 108778745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).