ethyl 4-[6-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate

C18H20ClN5O3 — CID 109352879

IUPACethyl 4-[6-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(Nc3ccccc3Cl)ncn2)CC1
InChIInChI=1S/C18H20ClN5O3/c1-2-27-18(26)24-9-7-23(8-10-24)17(25)15-11-16(21-12-20-15)22-14-6-4-3-5-13(14)19/h3-6,11-12H,2,7-10H2,1H3,(H,20,21,22)
InChIKeyLFJDFEBFXPLPJE-UHFFFAOYSA-N
MW389.84 g/mol
LogP2.79
Rot. Bonds4

About ethyl 4-[6-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[6-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 109352879) has the molecular formula C18H20ClN5O3 and a molecular weight of 389.84 g/mol. Its IUPAC name is ethyl 4-[6-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID109352879
Molecular FormulaC18H20ClN5O3
Molecular Weight389.84 g/mol
Exact Mass389.13
IUPAC Nameethyl 4-[6-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(Nc3ccccc3Cl)ncn2)CC1
InChIInChI=1S/C18H20ClN5O3/c1-2-27-18(26)24-9-7-23(8-10-24)17(25)15-11-16(21-12-20-15)22-14-6-4-3-5-13(14)19/h3-6,11-12H,2,7-10H2,1H3,(H,20,21,22)
InChIKeyLFJDFEBFXPLPJE-UHFFFAOYSA-N
XLogP2.79
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[6-(2-chloroanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109160333
ethyl 4-[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109346806
[6-(2,3-dichloroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109345540
ethyl 4-[6-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352871
ethyl 4-[6-(3-acetylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352888
[6-(2-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350788
ethyl 4-[6-[(2-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 109352823
ethyl 4-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112875223
[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367377
(4-ethylpiperazin-1-yl)-[6-(2-fluoroanilino)pyrimidin-4-yl]methanone
CID 109345485
ethyl 4-[6-(2-methoxyanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109373094
azepan-1-yl-[6-(2-bromoanilino)pyrimidin-4-yl]methanone
CID 109355664

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate (CID 109352879) is ethyl 4-[6-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(Nc3ccccc3Cl)ncn2)CC1.
What is the InChIKey of ethyl 4-[6-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is LFJDFEBFXPLPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3/c1-2-27-18(26)24-9-7-23(8-10-24)17(25)15-11-16(21-12-20-15)22-14-6-4-3-5-13(14)19/h3-6,11-12H,2,7-10H2,1H3,(H,20,21,22).
What are the key properties of ethyl 4-[6-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[6-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 389.84 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 109352879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).