tert-butyl N-[2-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)ethyl]-N-methylcarbamate

C14H19ClN4O2 — CID 56849705

IUPACtert-butyl N-[2-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)ethyl]-N-methylcarbamate
SMILESCN(CCn1ccc2ncnc(Cl)c21)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19ClN4O2/c1-14(2,3)21-13(20)18(4)7-8-19-6-5-10-11(19)12(15)17-9-16-10/h5-6,9H,7-8H2,1-4H3
InChIKeyAYSOVMANSRGGTQ-UHFFFAOYSA-N
MW310.79 g/mol
LogP2.95
Rot. Bonds3

About tert-butyl N-[2-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)ethyl]-N-methylcarbamate

tert-butyl N-[2-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)ethyl]-N-methylcarbamate (PubChem CID 56849705) has the molecular formula C14H19ClN4O2 and a molecular weight of 310.79 g/mol. Its IUPAC name is tert-butyl N-[2-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)ethyl]-N-methylcarbamate
PubChem CID56849705
Molecular FormulaC14H19ClN4O2
Molecular Weight310.79 g/mol
Exact Mass310.12
IUPAC Nametert-butyl N-[2-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)ethyl]-N-methylcarbamate
SMILESCN(CCn1ccc2ncnc(Cl)c21)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19ClN4O2/c1-14(2,3)21-13(20)18(4)7-8-19-6-5-10-11(19)12(15)17-9-16-10/h5-6,9H,7-8H2,1-4H3
InChIKeyAYSOVMANSRGGTQ-UHFFFAOYSA-N
XLogP2.95
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl-[1-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)propan-2-yl]carbamic acid
CID 86615787
tert-butyl N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-ethylcarbamate
CID 90991657
tert-butyl N-[2-[(6-cyano-3-pyridinyl)-methylamino]ethyl]-N-methylcarbamate
CID 86781803
tert-butyl N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)propyl]-N-methylcarbamate
CID 121423008
tert-butyl N-methyl-N-(3-trimethylsilylpropyl)carbamate
CID 159187536
tert-butyl N-methyl-N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate
CID 103913871
tert-butyl N-[2-[(3-carbamoyl-2-pyridinyl)-methylamino]ethyl]-N-methylcarbamate
CID 141414305
tert-butyl N-[2-[(6-cyano-2-pyridinyl)-methylamino]ethyl]-N-methylcarbamate
CID 86814417
tert-butyl N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 176742069
tert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate
CID 123463013
tert-butyl N-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamate
CID 58790256
tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate
CID 133062977

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)ethyl]-N-methylcarbamate (CID 56849705) is tert-butyl N-[2-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)ethyl]-N-methylcarbamate is CN(CCn1ccc2ncnc(Cl)c21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)ethyl]-N-methylcarbamate?
The InChIKey is AYSOVMANSRGGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O2/c1-14(2,3)21-13(20)18(4)7-8-19-6-5-10-11(19)12(15)17-9-16-10/h5-6,9H,7-8H2,1-4H3.
What are the key properties of tert-butyl N-[2-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)ethyl]-N-methylcarbamate?
tert-butyl N-[2-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)ethyl]-N-methylcarbamate has a molecular weight of 310.79 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-chloropyrrolo[3,2-d]pyrimidin-5-yl)ethyl]-N-methylcarbamate is sourced from PubChem (CID 56849705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).