ethyl 4-[2-[(2,4-dichlorophenyl)carbamoyl]anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate

C25H22Cl2N6O3 — CID 3797533

IUPACethyl 4-[2-[(2,4-dichlorophenyl)carbamoyl]anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccccc1C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H22Cl2N6O3/c1-4-36-24(35)18-13-28-25(33-15(3)11-14(2)32-33)31-22(18)29-20-8-6-5-7-17(20)23(34)30-21-10-9-16(26)12-19(21)27/h5-13H,4H2,1-3H3,(H,30,34)(H,28,29,31)
InChIKeyDYOONLQCWUFOOP-UHFFFAOYSA-N
MW525.40 g/mol
LogP5.76
Rot. Bonds7

About ethyl 4-[2-[(2,4-dichlorophenyl)carbamoyl]anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate

ethyl 4-[2-[(2,4-dichlorophenyl)carbamoyl]anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate (PubChem CID 3797533) has the molecular formula C25H22Cl2N6O3 and a molecular weight of 525.40 g/mol. Its IUPAC name is ethyl 4-[2-[(2,4-dichlorophenyl)carbamoyl]anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2,4-dichlorophenyl)carbamoyl]anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate
PubChem CID3797533
Molecular FormulaC25H22Cl2N6O3
Molecular Weight525.40 g/mol
Exact Mass524.11
IUPAC Nameethyl 4-[2-[(2,4-dichlorophenyl)carbamoyl]anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccccc1C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H22Cl2N6O3/c1-4-36-24(35)18-13-28-25(33-15(3)11-14(2)32-33)31-22(18)29-20-8-6-5-7-17(20)23(34)30-21-10-9-16(26)12-19(21)27/h5-13H,4H2,1-3H3,(H,30,34)(H,28,29,31)
InChIKeyDYOONLQCWUFOOP-UHFFFAOYSA-N
XLogP5.76
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.40
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(2-methylanilino)pyrimidine-5-carboxylate
CID 3839472
ethyl 2-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 19149867
ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-[2-(methylamino)ethoxy]pyrimidine-5-carboxylate
CID 3785339
ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22534196
N-(2,4-dichlorophenyl)-2-[ethyl(methyl)amino]benzamide
CID 155514070
ethyl 4-chloro-2-[(2-methylbenzoyl)amino]benzoate
CID 16725910
ethyl 2-[[2-[(2-chlorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109220888
ethyl 5-[(2,4-dichlorophenyl)carbamoyl]-2-hydroxybenzoate
CID 3027481
ethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50884704
N-(2,4-dichlorophenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 45285316
ethyl 2-[[5-[(2-chlorobenzoyl)amino]-2-pyridinyl]amino]benzoate
CID 113022610
ethyl 4-[[2-(benzenesulfonamido)benzoyl]amino]-3-chlorobenzoate
CID 92679847

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2,4-dichlorophenyl)carbamoyl]anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-[(2,4-dichlorophenyl)carbamoyl]anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate (CID 3797533) is ethyl 4-[2-[(2,4-dichlorophenyl)carbamoyl]anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2,4-dichlorophenyl)carbamoyl]anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2,4-dichlorophenyl)carbamoyl]anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccccc1C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 4-[2-[(2,4-dichlorophenyl)carbamoyl]anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate?
The InChIKey is DYOONLQCWUFOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N6O3/c1-4-36-24(35)18-13-28-25(33-15(3)11-14(2)32-33)31-22(18)29-20-8-6-5-7-17(20)23(34)30-21-10-9-16(26)12-19(21)27/h5-13H,4H2,1-3H3,(H,30,34)(H,28,29,31).
What are the key properties of ethyl 4-[2-[(2,4-dichlorophenyl)carbamoyl]anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate?
ethyl 4-[2-[(2,4-dichlorophenyl)carbamoyl]anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate has a molecular weight of 525.40 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2,4-dichlorophenyl)carbamoyl]anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 3797533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).