ethyl 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C18H21F2N5O2 — CID 112897878

IUPACethyl 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nccc(Nc3ccc(F)c(F)c3)n2)CC1
InChIInChI=1S/C18H21F2N5O2/c1-2-27-18(26)25-9-6-12(7-10-25)23-17-21-8-5-16(24-17)22-13-3-4-14(19)15(20)11-13/h3-5,8,11-12H,2,6-7,9-10H2,1H3,(H2,21,22,23,24)
InChIKeyACNJMSUIEHLWAN-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.53
Rot. Bonds5

About ethyl 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]piperidine-1-carboxylate

ethyl 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 112897878) has the molecular formula C18H21F2N5O2 and a molecular weight of 377.40 g/mol. Its IUPAC name is ethyl 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID112897878
Molecular FormulaC18H21F2N5O2
Molecular Weight377.40 g/mol
Exact Mass377.17
IUPAC Nameethyl 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nccc(Nc3ccc(F)c(F)c3)n2)CC1
InChIInChI=1S/C18H21F2N5O2/c1-2-27-18(26)25-9-6-12(7-10-25)23-17-21-8-5-16(24-17)22-13-3-4-14(19)15(20)11-13/h3-5,8,11-12H,2,6-7,9-10H2,1H3,(H2,21,22,23,24)
InChIKeyACNJMSUIEHLWAN-UHFFFAOYSA-N
XLogP3.53
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112897879
ethyl 4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112883526
ethyl 4-[[2-(methylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 80772893
ethyl 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112923261
ethyl 4-[[2-(2,5-dimethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112897749
ethyl 4-[[4-(2-phenylethylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112893944
ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate
CID 115909453
ethyl 4-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112897761
4-[[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194298
ethyl 4-[[4-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112889137
ethyl 4-[[2-(butylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112883042
ethyl 4-[[2-(2-methylpropylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112883388

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 112897878) is ethyl 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nccc(Nc3ccc(F)c(F)c3)n2)CC1.
What is the InChIKey of ethyl 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is ACNJMSUIEHLWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O2/c1-2-27-18(26)25-9-6-12(7-10-25)23-17-21-8-5-16(24-17)22-13-3-4-14(19)15(20)11-13/h3-5,8,11-12H,2,6-7,9-10H2,1H3,(H2,21,22,23,24).
What are the key properties of ethyl 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 112897878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).