ethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate

C24H31N5O3 — CID 71224189

IUPACethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1C(=O)C1CCCC1
InChIInChI=1S/C24H31N5O3/c1-3-32-23(31)20-16-25-24(27-21(20)22(30)17-6-4-5-7-17)26-18-8-10-19(11-9-18)29-14-12-28(2)13-15-29/h8-11,16-17H,3-7,12-15H2,1-2H3,(H,25,26,27)
InChIKeyZPCMADUKTFWRCI-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.52
Rot. Bonds7

About ethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate

ethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate (PubChem CID 71224189) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is ethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
PubChem CID71224189
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Nameethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1C(=O)C1CCCC1
InChIInChI=1S/C24H31N5O3/c1-3-32-23(31)20-16-25-24(27-21(20)22(30)17-6-4-5-7-17)26-18-8-10-19(11-9-18)29-14-12-28(2)13-15-29/h8-11,16-17H,3-7,12-15H2,1-2H3,(H,25,26,27)
InChIKeyZPCMADUKTFWRCI-UHFFFAOYSA-N
XLogP3.52
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.52
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-(2-methylbenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 71224293
ethyl 2-[4-(4-methylpiperazin-1-yl)anilino]-4-(pyridine-4-carbonyl)pyrimidine-5-carboxylate
CID 71223935
ethyl 4-[3-[(cyclobutylamino)methyl]benzoyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 71224013
ethyl 4-[1-(2-chloroethyl)pyrazole-4-carbonyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 89388375
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
ethyl 4-[3-[[tert-butyl(dihydroxy)-λ4-sulfanyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 145296677
ethyl 4-[3-(tert-butylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 129046598
ethyl 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 157421049
4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088908
ethyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate
CID 46851549
ethyl N-[6-[4-(4-methylpiperazin-1-yl)anilino]pyridazin-3-yl]carbamate
CID 113049859
4-(cyclobutylamino)-N-(2-methoxy-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088851

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate (CID 71224189) is ethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1C(=O)C1CCCC1.
What is the InChIKey of ethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate?
The InChIKey is ZPCMADUKTFWRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-3-32-23(31)20-16-25-24(27-21(20)22(30)17-6-4-5-7-17)26-18-8-10-19(11-9-18)29-14-12-28(2)13-15-29/h8-11,16-17H,3-7,12-15H2,1-2H3,(H,25,26,27).
What are the key properties of ethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate?
ethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate is sourced from PubChem (CID 71224189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).