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

C20H24N6O2 — CID 662147

IUPACethyl 4-[4-(dimethylamino)anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccc(N(C)C)cc1
InChIInChI=1S/C20H24N6O2/c1-6-28-19(27)17-12-21-20(26-14(3)11-13(2)24-26)23-18(17)22-15-7-9-16(10-8-15)25(4)5/h7-12H,6H2,1-5H3,(H,21,22,23)
InChIKeyPRSDSEXRDGXJPO-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.27
Rot. Bonds6

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

ethyl 4-[4-(dimethylamino)anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate (PubChem CID 662147) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is ethyl 4-[4-(dimethylamino)anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(dimethylamino)anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate
PubChem CID662147
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Nameethyl 4-[4-(dimethylamino)anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccc(N(C)C)cc1
InChIInChI=1S/C20H24N6O2/c1-6-28-19(27)17-12-21-20(26-14(3)11-13(2)24-26)23-18(17)22-15-7-9-16(10-8-15)25(4)5/h7-12H,6H2,1-5H3,(H,21,22,23)
InChIKeyPRSDSEXRDGXJPO-UHFFFAOYSA-N
XLogP3.27
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-(cyclopentylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate
CID 931812
ethyl 5-amino-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylate
CID 722162
ethyl 5-amino-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylate
CID 742041
2-(3,5-Dimethyl-1-pyrazolyl)-4-(4-hydroxyanilino)-5-pyrimidinecarboxylic acid ethyl ester
CID 1968565
4-(Cyclohexylamino)-2-(3,5-dimethyl-1-pyrazolyl)-5-pyrimidinecarboxylic acid ethyl ester
CID 662276
Ethyl 7-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 679547
ethyl 1-(5-{[(ethylamino)carbonyl]amino}-2-pyridinyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 1477623
ethyl 2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-(2-(5-phenylpyrimidin-2-yl)hydrazinyl)pyrimidine-5-carboxylate
CID 1994456
Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methoxyanilino)pyrimidine-5-carboxylate
CID 3771443
Ethyl 5-(4-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 822828
2-(3,5-Dimethyl-pyrazol-1-yl)-4-[N'-(4,6-diphenyl-pyrimidin-2-yl)-hydrazino]-pyrimidine-5-carboxylic acid ethyl ester
CID 3482571
Ethyl 7-(3-(3-(3-(trifluoromethyl)phenyl)ureido)phenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969749

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(dimethylamino)anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(dimethylamino)anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate (CID 662147) is ethyl 4-[4-(dimethylamino)anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(dimethylamino)anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(dimethylamino)anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 4-[4-(dimethylamino)anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate?
The InChIKey is PRSDSEXRDGXJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-6-28-19(27)17-12-21-20(26-14(3)11-13(2)24-26)23-18(17)22-15-7-9-16(10-8-15)25(4)5/h7-12H,6H2,1-5H3,(H,21,22,23).
What are the key properties of ethyl 4-[4-(dimethylamino)anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate?
ethyl 4-[4-(dimethylamino)anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(dimethylamino)anilino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 662147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).