ethyl 2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate

C21H29N7O4 — CID 135372335

IUPACethyl 2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(c3ncc(CNC(=O)OC(C)(C)C)cn3)CC2)nc1
InChIInChI=1S/C21H29N7O4/c1-5-31-17(29)16-13-24-19(25-14-16)28-8-6-27(7-9-28)18-22-10-15(11-23-18)12-26-20(30)32-21(2,3)4/h10-11,13-14H,5-9,12H2,1-4H3,(H,26,30)
InChIKeyQCMSKTZITLTCQP-UHFFFAOYSA-N
MW443.51 g/mol
LogP1.79
Rot. Bonds6

About ethyl 2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate

ethyl 2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate (PubChem CID 135372335) has the molecular formula C21H29N7O4 and a molecular weight of 443.51 g/mol. Its IUPAC name is ethyl 2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
PubChem CID135372335
Molecular FormulaC21H29N7O4
Molecular Weight443.51 g/mol
Exact Mass443.23
IUPAC Nameethyl 2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(c3ncc(CNC(=O)OC(C)(C)C)cn3)CC2)nc1
InChIInChI=1S/C21H29N7O4/c1-5-31-17(29)16-13-24-19(25-14-16)28-8-6-27(7-9-28)18-22-10-15(11-23-18)12-26-20(30)32-21(2,3)4/h10-11,13-14H,5-9,12H2,1-4H3,(H,26,30)
InChIKeyQCMSKTZITLTCQP-UHFFFAOYSA-N
XLogP1.79
TPSA122.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate with MolForge

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Related Compounds

2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 146223714
ethyl 2-[4-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 146223682
ethyl 2-[4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 146223686
tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-(5-ethoxycarbonylpyrimidin-2-yl)piperazine-1-carboxylate
CID 155795223
ethyl 2-[4-(methylamino)piperidin-1-yl]pyrimidine-5-carboxylate
CID 142804810
ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;piperidine
CID 158802860
ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate
CID 108864585
tert-butyl N-[[6-(4-acetylpiperazin-1-yl)-5-methyl-3-pyridinyl]methyl]carbamate
CID 102544956
ethyl 2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate
CID 135372444
ethyl 5-iodo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
CID 70296682
ethyl 2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxylate
CID 59556290
tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]piperazine-1-carboxylate
CID 102546803

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate (CID 135372335) is ethyl 2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCN(c3ncc(CNC(=O)OC(C)(C)C)cn3)CC2)nc1.
What is the InChIKey of ethyl 2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is QCMSKTZITLTCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O4/c1-5-31-17(29)16-13-24-19(25-14-16)28-8-6-27(7-9-28)18-22-10-15(11-23-18)12-26-20(30)32-21(2,3)4/h10-11,13-14H,5-9,12H2,1-4H3,(H,26,30).
What are the key properties of ethyl 2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate?
ethyl 2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 443.51 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 135372335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).