ethyl 4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C16H27N5O2 — CID 112883526

IUPACethyl 4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nccc(NC(C)CC)n2)CC1
InChIInChI=1S/C16H27N5O2/c1-4-12(3)18-14-6-9-17-15(20-14)19-13-7-10-21(11-8-13)16(22)23-5-2/h6,9,12-13H,4-5,7-8,10-11H2,1-3H3,(H2,17,18,19,20)
InChIKeyOGTWMDAYGFPNNH-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.72
Rot. Bonds6

About ethyl 4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate

ethyl 4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 112883526) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is ethyl 4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID112883526
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Nameethyl 4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nccc(NC(C)CC)n2)CC1
InChIInChI=1S/C16H27N5O2/c1-4-12(3)18-14-6-9-17-15(20-14)19-13-7-10-21(11-8-13)16(22)23-5-2/h6,9,12-13H,4-5,7-8,10-11H2,1-3H3,(H2,17,18,19,20)
InChIKeyOGTWMDAYGFPNNH-UHFFFAOYSA-N
XLogP2.72
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.72
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-methylpropylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112883388
ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112897879
ethyl 4-[[4-(2-phenylethylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112893944
ethyl 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112897878
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-[[4-(cyclopropylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 109295773
ethyl 4-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112897761
ethyl 4-[2-(butan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109297137
ethyl 4-[[2-(2,5-dimethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112897749
ethyl 4-[[2-(diethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112897729

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 112883526) is ethyl 4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nccc(NC(C)CC)n2)CC1.
What is the InChIKey of ethyl 4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is OGTWMDAYGFPNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-4-12(3)18-14-6-9-17-15(20-14)19-13-7-10-21(11-8-13)16(22)23-5-2/h6,9,12-13H,4-5,7-8,10-11H2,1-3H3,(H2,17,18,19,20).
What are the key properties of ethyl 4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 321.43 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 112883526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).