tert-butyl N-[5-(3-bromopropoxy)pyrazine-2-carboximidoyl]carbamate

C13H19BrN4O3 — CID 147687106

IUPACtert-butyl N-[5-(3-bromopropoxy)pyrazine-2-carboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1cnc(OCCCBr)cn1
InChIInChI=1S/C13H19BrN4O3/c1-13(2,3)21-12(19)18-11(15)9-7-17-10(8-16-9)20-6-4-5-14/h7-8H,4-6H2,1-3H3,(H2,15,18,19)
InChIKeyGQGDQMYDGAJPHW-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.49
Rot. Bonds5

About tert-butyl N-[5-(3-bromopropoxy)pyrazine-2-carboximidoyl]carbamate

tert-butyl N-[5-(3-bromopropoxy)pyrazine-2-carboximidoyl]carbamate (PubChem CID 147687106) has the molecular formula C13H19BrN4O3 and a molecular weight of 359.22 g/mol. Its IUPAC name is tert-butyl N-[5-(3-bromopropoxy)pyrazine-2-carboximidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(3-bromopropoxy)pyrazine-2-carboximidoyl]carbamate
PubChem CID147687106
Molecular FormulaC13H19BrN4O3
Molecular Weight359.22 g/mol
Exact Mass358.06
IUPAC Nametert-butyl N-[5-(3-bromopropoxy)pyrazine-2-carboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1cnc(OCCCBr)cn1
InChIInChI=1S/C13H19BrN4O3/c1-13(2,3)21-12(19)18-11(15)9-7-17-10(8-16-9)20-6-4-5-14/h7-8H,4-6H2,1-3H3,(H2,15,18,19)
InChIKeyGQGDQMYDGAJPHW-UHFFFAOYSA-N
XLogP2.49
TPSA97.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(2-aminooxyethoxy)pyridine-2-carboximidoyl]carbamate
CID 140666144
tert-butyl N-(6-bromopyridine-2-carboximidoyl)carbamate
CID 137346533
tert-butyl N-(5-bromopentyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 173328405
tert-butyl N-[4-[4-[2-imino-3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]benzimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate
CID 140875092
tert-butyl N-(3-cyanopyridine-2-carboximidoyl)carbamate;hydrochloride
CID 137346614
tert-butyl N-(4-prop-1-ynylbenzenecarboximidoyl)carbamate
CID 141010592
tert-butyl N-[4-[3-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl]piperazin-1-yl]propoxy]benzenecarboximidoyl]carbamate
CID 163441160
tert-butyl N-[4-[4-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptylamino]-4-oxobutoxy]benzenecarboximidoyl]carbamate
CID 144860216
tert-butyl N-[3-[4-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]butoxy]benzenecarboximidoyl]carbamate
CID 144860217
tert-butyl N-(3-aminopropanimidoyl)carbamate
CID 165429833
2-[[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazin-2-yl]amino]acetic acid
CID 173488594
tert-butyl N-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]carbamate
CID 145199582

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3-bromopropoxy)pyrazine-2-carboximidoyl]carbamate?
The IUPAC name of tert-butyl N-[5-(3-bromopropoxy)pyrazine-2-carboximidoyl]carbamate (CID 147687106) is tert-butyl N-[5-(3-bromopropoxy)pyrazine-2-carboximidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(3-bromopropoxy)pyrazine-2-carboximidoyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(3-bromopropoxy)pyrazine-2-carboximidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)c1cnc(OCCCBr)cn1.
What is the InChIKey of tert-butyl N-[5-(3-bromopropoxy)pyrazine-2-carboximidoyl]carbamate?
The InChIKey is GQGDQMYDGAJPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O3/c1-13(2,3)21-12(19)18-11(15)9-7-17-10(8-16-9)20-6-4-5-14/h7-8H,4-6H2,1-3H3,(H2,15,18,19).
What are the key properties of tert-butyl N-[5-(3-bromopropoxy)pyrazine-2-carboximidoyl]carbamate?
tert-butyl N-[5-(3-bromopropoxy)pyrazine-2-carboximidoyl]carbamate has a molecular weight of 359.22 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(3-bromopropoxy)pyrazine-2-carboximidoyl]carbamate is sourced from PubChem (CID 147687106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).