methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-pyrrolidin-1-ylpyrimidine-4-carboxylate

C20H31N5O4 — CID 166070921

IUPACmethyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-pyrrolidin-1-ylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(NC2CCN(C(=O)OC(C)(C)C)CC2)nc(N2CCCC2)n1
InChIInChI=1S/C20H31N5O4/c1-20(2,3)29-19(27)25-11-7-14(8-12-25)21-16-13-15(17(26)28-4)22-18(23-16)24-9-5-6-10-24/h13-14H,5-12H2,1-4H3,(H,21,22,23)
InChIKeyKJXMERHGNOKJBX-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.67
Rot. Bonds4

About methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-pyrrolidin-1-ylpyrimidine-4-carboxylate

methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-pyrrolidin-1-ylpyrimidine-4-carboxylate (PubChem CID 166070921) has the molecular formula C20H31N5O4 and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-pyrrolidin-1-ylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-pyrrolidin-1-ylpyrimidine-4-carboxylate
PubChem CID166070921
Molecular FormulaC20H31N5O4
Molecular Weight405.50 g/mol
Exact Mass405.24
IUPAC Namemethyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-pyrrolidin-1-ylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(NC2CCN(C(=O)OC(C)(C)C)CC2)nc(N2CCCC2)n1
InChIInChI=1S/C20H31N5O4/c1-20(2,3)29-19(27)25-11-7-14(8-12-25)21-16-13-15(17(26)28-4)22-18(23-16)24-9-5-6-10-24/h13-14H,5-12H2,1-4H3,(H,21,22,23)
InChIKeyKJXMERHGNOKJBX-UHFFFAOYSA-N
XLogP2.67
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-pyrrolidin-1-ylpyrimidine-4-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

methyl 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
CID 168758594
methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylate
CID 165002851
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
methyl 2-(4-methylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidine-4-carboxylate
CID 162458558
tert-butyl 4-(4-methoxycarbonyl-1,3,5-triazin-2-yl)-1,4-diazepane-1-carboxylate
CID 168910195
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-(2-chloro-6-methoxycarbonyl-4-pyridinyl)piperazine-1-carboxylate
CID 178116339
tert-butyl 4-[(6-bromopyrazin-2-yl)amino]piperidine-1-carboxylate
CID 155098015
ethyl 4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 112884037
tert-butyl 4-[(5-chloro-4-iodo-2-pyridinyl)amino]piperidine-1-carboxylate
CID 66936969
6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 171767601
tert-butyl 4-(3-fluoro-2-pyrrolidin-1-ylanilino)piperidine-1-carboxylate
CID 168514201

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-pyrrolidin-1-ylpyrimidine-4-carboxylate?
The IUPAC name of methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-pyrrolidin-1-ylpyrimidine-4-carboxylate (CID 166070921) is methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-pyrrolidin-1-ylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-pyrrolidin-1-ylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-pyrrolidin-1-ylpyrimidine-4-carboxylate is COC(=O)c1cc(NC2CCN(C(=O)OC(C)(C)C)CC2)nc(N2CCCC2)n1.
What is the InChIKey of methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-pyrrolidin-1-ylpyrimidine-4-carboxylate?
The InChIKey is KJXMERHGNOKJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O4/c1-20(2,3)29-19(27)25-11-7-14(8-12-25)21-16-13-15(17(26)28-4)22-18(23-16)24-9-5-6-10-24/h13-14H,5-12H2,1-4H3,(H,21,22,23).
What are the key properties of methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-pyrrolidin-1-ylpyrimidine-4-carboxylate?
methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-pyrrolidin-1-ylpyrimidine-4-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-pyrrolidin-1-ylpyrimidine-4-carboxylate is sourced from PubChem (CID 166070921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).