tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)carbamate

C17H28N6O4 — CID 136636343

IUPACtert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)N=C(N)N(C(=O)OC(C)(C)C)c1cnn2c1NCCC2
InChIInChI=1S/C17H28N6O4/c1-16(2,3)26-14(24)21-13(18)23(15(25)27-17(4,5)6)11-10-20-22-9-7-8-19-12(11)22/h10,19H,7-9H2,1-6H3,(H2,18,21,24)
InChIKeyOJSFUZIPMLEABL-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.69
Rot. Bonds1

About tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)carbamate

tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)carbamate (PubChem CID 136636343) has the molecular formula C17H28N6O4 and a molecular weight of 380.45 g/mol. Its IUPAC name is tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)carbamate
PubChem CID136636343
Molecular FormulaC17H28N6O4
Molecular Weight380.45 g/mol
Exact Mass380.22
IUPAC Nametert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)N=C(N)N(C(=O)OC(C)(C)C)c1cnn2c1NCCC2
InChIInChI=1S/C17H28N6O4/c1-16(2,3)26-14(24)21-13(18)23(15(25)27-17(4,5)6)11-10-20-22-9-7-8-19-12(11)22/h10,19H,7-9H2,1-6H3,(H2,18,21,24)
InChIKeyOJSFUZIPMLEABL-UHFFFAOYSA-N
XLogP2.69
TPSA124.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)carbamate?
The IUPAC name of tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)carbamate (CID 136636343) is tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)carbamate is CC(C)(C)OC(=O)N=C(N)N(C(=O)OC(C)(C)C)c1cnn2c1NCCC2.
What is the InChIKey of tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)carbamate?
The InChIKey is OJSFUZIPMLEABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O4/c1-16(2,3)26-14(24)21-13(18)23(15(25)27-17(4,5)6)11-10-20-22-9-7-8-19-12(11)22/h10,19H,7-9H2,1-6H3,(H2,18,21,24).
What are the key properties of tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)carbamate?
tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)carbamate has a molecular weight of 380.45 g/mol, XLogP of 2.69, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)carbamate is sourced from PubChem (CID 136636343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).