benzyl N-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]amino]ethyl]carbamate

C21H30N6O4 — CID 70812241

IUPACbenzyl N-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ncncc1NCCNC(=O)OCc1ccccc1
InChIInChI=1S/C21H30N6O4/c1-21(2,3)31-20(29)26-12-10-24-18-17(13-22-15-27-18)23-9-11-25-19(28)30-14-16-7-5-4-6-8-16/h4-8,13,15,23H,9-12,14H2,1-3H3,(H,25,28)(H,26,29)(H,22,24,27)
InChIKeyGHHBUAYMZMXCGQ-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.75
Rot. Bonds10

About benzyl N-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]amino]ethyl]carbamate

benzyl N-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]amino]ethyl]carbamate (PubChem CID 70812241) has the molecular formula C21H30N6O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is benzyl N-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]amino]ethyl]carbamate
PubChem CID70812241
Molecular FormulaC21H30N6O4
Molecular Weight430.51 g/mol
Exact Mass430.23
IUPAC Namebenzyl N-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ncncc1NCCNC(=O)OCc1ccccc1
InChIInChI=1S/C21H30N6O4/c1-21(2,3)31-20(29)26-12-10-24-18-17(13-22-15-27-18)23-9-11-25-19(28)30-14-16-7-5-4-6-8-16/h4-8,13,15,23H,9-12,14H2,1-3H3,(H,25,28)(H,26,29)(H,22,24,27)
InChIKeyGHHBUAYMZMXCGQ-UHFFFAOYSA-N
XLogP2.75
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]amino]ethyl]carbamate 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

benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[2-[(5-bromopyrimidin-4-yl)amino]ethyl]carbamate
CID 115714879
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate
CID 177028190
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclobutyl]carbamate
CID 107241414
benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate
CID 156874082
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
tert-butyl N-[2-(4-phenylmethoxyanilino)ethyl]carbamate
CID 54527689

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]amino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]amino]ethyl]carbamate (CID 70812241) is benzyl N-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]amino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]amino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1ncncc1NCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]amino]ethyl]carbamate?
The InChIKey is GHHBUAYMZMXCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O4/c1-21(2,3)31-20(29)26-12-10-24-18-17(13-22-15-27-18)23-9-11-25-19(28)30-14-16-7-5-4-6-8-16/h4-8,13,15,23H,9-12,14H2,1-3H3,(H,25,28)(H,26,29)(H,22,24,27).
What are the key properties of benzyl N-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]amino]ethyl]carbamate?
benzyl N-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]amino]ethyl]carbamate has a molecular weight of 430.51 g/mol, XLogP of 2.75, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]amino]ethyl]carbamate is sourced from PubChem (CID 70812241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).