ethyl 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-chloropyrimidine-5-carboxylate

C19H22ClN5O3 — CID 87414508

IUPACethyl 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-chloropyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1Nc1ccc(N2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C19H22ClN5O3/c1-3-28-18(27)16-12-21-19(20)23-17(16)22-14-4-6-15(7-5-14)25-10-8-24(9-11-25)13(2)26/h4-7,12H,3,8-11H2,1-2H3,(H,21,22,23)
InChIKeyHXZJSWHWNHJZIE-UHFFFAOYSA-N
MW403.87 g/mol
LogP2.72
Rot. Bonds5

About ethyl 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-chloropyrimidine-5-carboxylate

ethyl 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-chloropyrimidine-5-carboxylate (PubChem CID 87414508) has the molecular formula C19H22ClN5O3 and a molecular weight of 403.87 g/mol. Its IUPAC name is ethyl 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-chloropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-chloropyrimidine-5-carboxylate
PubChem CID87414508
Molecular FormulaC19H22ClN5O3
Molecular Weight403.87 g/mol
Exact Mass403.14
IUPAC Nameethyl 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-chloropyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1Nc1ccc(N2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C19H22ClN5O3/c1-3-28-18(27)16-12-21-19(20)23-17(16)22-14-4-6-15(7-5-14)25-10-8-24(9-11-25)13(2)26/h4-7,12H,3,8-11H2,1-2H3,(H,21,22,23)
InChIKeyHXZJSWHWNHJZIE-UHFFFAOYSA-N
XLogP2.72
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 34
CID 5330220
8-Ethyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330223
Pyrido[2,3-d]pyrimidin-7-one 33
CID 5330358
4-[(2-Azanylpyrimidin-4-Yl)amino]-~{n}-[4-(4-Methylpiperazin-1-Yl)phenyl]-2-Oxidanylidene-1~{h}-Pyridine-3-Carboxamide
CID 102515537
Pyrido-[2,3-d]-pyrimidin-7-one 37
CID 5330280
N-(4-(2-oxo-4-(1-(5-propylpyrimidin-2-yl)piperidin-4-yloxy)pyridin-1(2H)-yl)phenyl)pivalamide
CID 57550087
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(pyrimidin-4-ylamino)-1H-pyridine-3-carboxamide
CID 127031072
ethyl 4-{[4-(dimethylamino)phenyl]amino}-2-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidine-5-carboxylate
CID 662147
Ethyl 4-amino-2-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]thio}-5-pyrimidinecarboxylate
CID 2243516
N-methyl-4-(methylamino)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;hydrochloride
CID 44526823
4-Benzylamino-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidine-5-carboxamide
CID 44561473
N-[2-[[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 122181363

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-chloropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-chloropyrimidine-5-carboxylate (CID 87414508) is ethyl 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-chloropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-chloropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-chloropyrimidine-5-carboxylate is CCOC(=O)c1cnc(Cl)nc1Nc1ccc(N2CCN(C(C)=O)CC2)cc1.
What is the InChIKey of ethyl 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-chloropyrimidine-5-carboxylate?
The InChIKey is HXZJSWHWNHJZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O3/c1-3-28-18(27)16-12-21-19(20)23-17(16)22-14-4-6-15(7-5-14)25-10-8-24(9-11-25)13(2)26/h4-7,12H,3,8-11H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-chloropyrimidine-5-carboxylate?
ethyl 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-chloropyrimidine-5-carboxylate has a molecular weight of 403.87 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-acetylpiperazin-1-yl)anilino]-2-chloropyrimidine-5-carboxylate is sourced from PubChem (CID 87414508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).