tert-butyl-[1-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)propan-2-yl]carbamic acid

C14H19ClN4O2 — CID 86615787

IUPACtert-butyl-[1-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)propan-2-yl]carbamic acid
SMILESCC(Cn1ccc2ncnc(Cl)c21)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H19ClN4O2/c1-9(19(13(20)21)14(2,3)4)7-18-6-5-10-11(18)12(15)17-8-16-10/h5-6,8-9H,7H2,1-4H3,(H,20,21)
InChIKeyRUJXEFMCVLMZOS-UHFFFAOYSA-N
MW310.79 g/mol
LogP3.25
Rot. Bonds3

About tert-butyl-[1-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)propan-2-yl]carbamic acid

tert-butyl-[1-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)propan-2-yl]carbamic acid (PubChem CID 86615787) has the molecular formula C14H19ClN4O2 and a molecular weight of 310.79 g/mol. Its IUPAC name is tert-butyl-[1-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)propan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)propan-2-yl]carbamic acid
PubChem CID86615787
Molecular FormulaC14H19ClN4O2
Molecular Weight310.79 g/mol
Exact Mass310.12
IUPAC Nametert-butyl-[1-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)propan-2-yl]carbamic acid
SMILESCC(Cn1ccc2ncnc(Cl)c21)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H19ClN4O2/c1-9(19(13(20)21)14(2,3)4)7-18-6-5-10-11(18)12(15)17-8-16-10/h5-6,8-9H,7H2,1-4H3,(H,20,21)
InChIKeyRUJXEFMCVLMZOS-UHFFFAOYSA-N
XLogP3.25
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)propan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)propan-2-yl]carbamic acid (CID 86615787) is tert-butyl-[1-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)propan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)propan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)propan-2-yl]carbamic acid is CC(Cn1ccc2ncnc(Cl)c21)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[1-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)propan-2-yl]carbamic acid?
The InChIKey is RUJXEFMCVLMZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O2/c1-9(19(13(20)21)14(2,3)4)7-18-6-5-10-11(18)12(15)17-8-16-10/h5-6,8-9H,7H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl-[1-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)propan-2-yl]carbamic acid?
tert-butyl-[1-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)propan-2-yl]carbamic acid has a molecular weight of 310.79 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)propan-2-yl]carbamic acid is sourced from PubChem (CID 86615787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).