tert-butyl N-[(4-amino-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]carbamate

C12H17N5O2 — CID 165066917

IUPACtert-butyl N-[(4-amino-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1=Nc2c(N)ncnc2C1
InChIInChI=1S/C12H17N5O2/c1-12(2,3)19-11(18)14-5-7-4-8-9(17-7)10(13)16-6-15-8/h6H,4-5H2,1-3H3,(H,14,18)(H2,13,15,16)
InChIKeyZWKMXVNDPWBSSO-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.21
Rot. Bonds2

About tert-butyl N-[(4-amino-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]carbamate

tert-butyl N-[(4-amino-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]carbamate (PubChem CID 165066917) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is tert-butyl N-[(4-amino-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-amino-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]carbamate
PubChem CID165066917
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Nametert-butyl N-[(4-amino-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1=Nc2c(N)ncnc2C1
InChIInChI=1S/C12H17N5O2/c1-12(2,3)19-11(18)14-5-7-4-8-9(17-7)10(13)16-6-15-8/h6H,4-5H2,1-3H3,(H,14,18)(H2,13,15,16)
InChIKeyZWKMXVNDPWBSSO-UHFFFAOYSA-N
XLogP1.21
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-(3H-indol-2-ylmethyl)carbamate
CID 158414573
tert-butyl N-[3-[(4-aminopyrimidin-5-yl)amino]-3-oxopropyl]carbamate
CID 70812164
tert-butyl N-[(5-chloro-3H-indol-2-yl)methyl]carbamate
CID 157342432
tert-butyl N-(4-aminopyrimidin-5-yl)carbamate
CID 45092116
tert-butyl N-[(Z)-(4-amino-6-chloropyrimidin-5-yl)methylideneamino]carbamate
CID 97110814
tert-butyl N-[(3-amino-[1,2]oxazolo[5,4-b]pyridin-6-yl)methyl]carbamate
CID 23551937
tert-butyl N-[2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate
CID 118063270
tert-butyl N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170833244
tert-butyl N-[[6-(tetrazol-2-yl)pyridazin-3-yl]methyl]carbamate
CID 140770591
tert-butyl N-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]carbamate
CID 139228466
tert-butyl N-[[4-(aminomethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 83300651
tert-butyl N-(pyrazin-2-ylmethyl)carbamate
CID 66970536

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-amino-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-amino-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]carbamate (CID 165066917) is tert-butyl N-[(4-amino-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-amino-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-amino-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]carbamate is CC(C)(C)OC(=O)NCC1=Nc2c(N)ncnc2C1.
What is the InChIKey of tert-butyl N-[(4-amino-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]carbamate?
The InChIKey is ZWKMXVNDPWBSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-12(2,3)19-11(18)14-5-7-4-8-9(17-7)10(13)16-6-15-8/h6H,4-5H2,1-3H3,(H,14,18)(H2,13,15,16).
What are the key properties of tert-butyl N-[(4-amino-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]carbamate?
tert-butyl N-[(4-amino-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]carbamate has a molecular weight of 263.30 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-amino-7H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]carbamate is sourced from PubChem (CID 165066917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).