ethyl 4-[[2-(2,5-dimethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate

C20H27N5O2 — CID 112897749

IUPACethyl 4-[[2-(2,5-dimethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccnc(Nc3cc(C)ccc3C)n2)CC1
InChIInChI=1S/C20H27N5O2/c1-4-27-20(26)25-11-8-16(9-12-25)22-18-7-10-21-19(24-18)23-17-13-14(2)5-6-15(17)3/h5-7,10,13,16H,4,8-9,11-12H2,1-3H3,(H2,21,22,23,24)
InChIKeyBPZKLRCLNCXRGW-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.87
Rot. Bonds5

About ethyl 4-[[2-(2,5-dimethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(2,5-dimethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 112897749) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl 4-[[2-(2,5-dimethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(2,5-dimethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID112897749
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Nameethyl 4-[[2-(2,5-dimethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccnc(Nc3cc(C)ccc3C)n2)CC1
InChIInChI=1S/C20H27N5O2/c1-4-27-20(26)25-11-8-16(9-12-25)22-18-7-10-21-19(24-18)23-17-13-14(2)5-6-15(17)3/h5-7,10,13,16H,4,8-9,11-12H2,1-3H3,(H2,21,22,23,24)
InChIKeyBPZKLRCLNCXRGW-UHFFFAOYSA-N
XLogP3.87
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-(methylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 80772893
ethyl 4-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112897761
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
ethyl 4-[[2-(diethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112897729
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-pyrrolidin-1-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 112884037
ethyl 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112897878
ethyl 4-[2-(2,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897903
ethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112867497
ethyl 4-[[6-[(2,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate
CID 109194100

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2,5-dimethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(2,5-dimethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 112897749) is ethyl 4-[[2-(2,5-dimethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(2,5-dimethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(2,5-dimethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ccnc(Nc3cc(C)ccc3C)n2)CC1.
What is the InChIKey of ethyl 4-[[2-(2,5-dimethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is BPZKLRCLNCXRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-4-27-20(26)25-11-8-16(9-12-25)22-18-7-10-21-19(24-18)23-17-13-14(2)5-6-15(17)3/h5-7,10,13,16H,4,8-9,11-12H2,1-3H3,(H2,21,22,23,24).
What are the key properties of ethyl 4-[[2-(2,5-dimethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(2,5-dimethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2,5-dimethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 112897749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).