N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloro-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-imine

C13H17ClN6 — CID 135398494

IUPACN-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloro-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-imine
SMILESCC(C)(C)c1cc(/N=C2\NC(Cl)=NC3NC=CC23)n[nH]1
InChIInChI=1S/C13H17ClN6/c1-13(2,3)8-6-9(20-19-8)16-11-7-4-5-15-10(7)17-12(14)18-11/h4-7,10,15H,1-3H3,(H2,16,17,18,19,20)
InChIKeySLXBZURUWREQQP-UHFFFAOYSA-N
MW292.77 g/mol
LogP1.99
Rot. Bonds1

About N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloro-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-imine

N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloro-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-imine (PubChem CID 135398494) has the molecular formula C13H17ClN6 and a molecular weight of 292.77 g/mol. Its IUPAC name is N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloro-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-imine.

Molecular Properties

Compound NameN-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloro-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-imine
PubChem CID135398494
Molecular FormulaC13H17ClN6
Molecular Weight292.77 g/mol
Exact Mass292.12
IUPAC NameN-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloro-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-imine
SMILESCC(C)(C)c1cc(/N=C2\NC(Cl)=NC3NC=CC23)n[nH]1
InChIInChI=1S/C13H17ClN6/c1-13(2,3)8-6-9(20-19-8)16-11-7-4-5-15-10(7)17-12(14)18-11/h4-7,10,15H,1-3H3,(H2,16,17,18,19,20)
InChIKeySLXBZURUWREQQP-UHFFFAOYSA-N
XLogP1.99
TPSA77.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloro-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-imine?
The IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloro-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-imine (CID 135398494) is N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloro-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-imine.
What is the SMILES notation for N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloro-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-imine?
The canonical SMILES for N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloro-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-imine is CC(C)(C)c1cc(/N=C2\NC(Cl)=NC3NC=CC23)n[nH]1.
What is the InChIKey of N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloro-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-imine?
The InChIKey is SLXBZURUWREQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6/c1-13(2,3)8-6-9(20-19-8)16-11-7-4-5-15-10(7)17-12(14)18-11/h4-7,10,15H,1-3H3,(H2,16,17,18,19,20).
What are the key properties of N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloro-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-imine?
N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloro-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-imine has a molecular weight of 292.77 g/mol, XLogP of 1.99, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1H-pyrazol-3-yl)-2-chloro-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-imine is sourced from PubChem (CID 135398494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).