tert-butyl 4-[[3-(5-iodopyrimidin-2-yl)-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate

C19H30IN5O2 — CID 170276708

IUPACtert-butyl 4-[[3-(5-iodopyrimidin-2-yl)-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCCN(c3ncc(I)cn3)C2)CC1
InChIInChI=1S/C19H30IN5O2/c1-19(2,3)27-18(26)24-9-5-15(6-10-24)13-23-7-4-8-25(14-23)17-21-11-16(20)12-22-17/h11-12,15H,4-10,13-14H2,1-3H3
InChIKeyPQQMUJMNBYNJDG-UHFFFAOYSA-N
MW487.39 g/mol
LogP3.20
Rot. Bonds3

About tert-butyl 4-[[3-(5-iodopyrimidin-2-yl)-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[3-(5-iodopyrimidin-2-yl)-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 170276708) has the molecular formula C19H30IN5O2 and a molecular weight of 487.39 g/mol. Its IUPAC name is tert-butyl 4-[[3-(5-iodopyrimidin-2-yl)-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(5-iodopyrimidin-2-yl)-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate
PubChem CID170276708
Molecular FormulaC19H30IN5O2
Molecular Weight487.39 g/mol
Exact Mass487.14
IUPAC Nametert-butyl 4-[[3-(5-iodopyrimidin-2-yl)-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCCN(c3ncc(I)cn3)C2)CC1
InChIInChI=1S/C19H30IN5O2/c1-19(2,3)27-18(26)24-9-5-15(6-10-24)13-23-7-4-8-25(14-23)17-21-11-16(20)12-22-17/h11-12,15H,4-10,13-14H2,1-3H3
InChIKeyPQQMUJMNBYNJDG-UHFFFAOYSA-N
XLogP3.20
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[3-(5-iodopyrimidin-2-yl)-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[4-(5-iodo-2-pyridinyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177363385
tert-butyl 4-(5-iodopyrimidin-2-yl)oxypiperidine-1-carboxylate
CID 67529349
tert-butyl 4-[(2-iodo-3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate
CID 166812304
tert-butyl 4-[[4-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate
CID 171774165
tert-butyl 4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidine-1-carboxylate;ethane
CID 166113013
tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate
CID 114518320
tert-butyl 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959968
tert-butyl 4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 174199243
tert-butyl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate
CID 46206314
tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate
CID 171390444
tert-butyl 4-(2-piperidin-1-ylethyl)piperidine-1-carboxylate
CID 68532182
1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]piperidine-4-carboxylic acid
CID 155677799

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(5-iodopyrimidin-2-yl)-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(5-iodopyrimidin-2-yl)-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate (CID 170276708) is tert-butyl 4-[[3-(5-iodopyrimidin-2-yl)-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(5-iodopyrimidin-2-yl)-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(5-iodopyrimidin-2-yl)-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CCCN(c3ncc(I)cn3)C2)CC1.
What is the InChIKey of tert-butyl 4-[[3-(5-iodopyrimidin-2-yl)-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is PQQMUJMNBYNJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30IN5O2/c1-19(2,3)27-18(26)24-9-5-15(6-10-24)13-23-7-4-8-25(14-23)17-21-11-16(20)12-22-17/h11-12,15H,4-10,13-14H2,1-3H3.
What are the key properties of tert-butyl 4-[[3-(5-iodopyrimidin-2-yl)-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-(5-iodopyrimidin-2-yl)-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 487.39 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(5-iodopyrimidin-2-yl)-1,3-diazinan-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 170276708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).