tert-butyl N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)cyclohexyl]carbamate

C18H27N5O4 — CID 66723971

IUPACtert-butyl N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)cyclohexyl]carbamate
SMILESCn1c(=O)c2[nH]c(C3CCCC(NC(=O)OC(C)(C)C)C3)nc2n(C)c1=O
InChIInChI=1S/C18H27N5O4/c1-18(2,3)27-16(25)19-11-8-6-7-10(9-11)13-20-12-14(21-13)22(4)17(26)23(5)15(12)24/h10-11H,6-9H2,1-5H3,(H,19,25)(H,20,21)
InChIKeyPRPZZMCTMRVDCY-UHFFFAOYSA-N
MW377.45 g/mol
LogP1.51
Rot. Bonds2

About tert-butyl N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)cyclohexyl]carbamate

tert-butyl N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)cyclohexyl]carbamate (PubChem CID 66723971) has the molecular formula C18H27N5O4 and a molecular weight of 377.45 g/mol. Its IUPAC name is tert-butyl N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)cyclohexyl]carbamate
PubChem CID66723971
Molecular FormulaC18H27N5O4
Molecular Weight377.45 g/mol
Exact Mass377.21
IUPAC Nametert-butyl N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)cyclohexyl]carbamate
SMILESCn1c(=O)c2[nH]c(C3CCCC(NC(=O)OC(C)(C)C)C3)nc2n(C)c1=O
InChIInChI=1S/C18H27N5O4/c1-18(2,3)27-16(25)19-11-8-6-7-10(9-11)13-20-12-14(21-13)22(4)17(26)23(5)15(12)24/h10-11H,6-9H2,1-5H3,(H,19,25)(H,20,21)
InChIKeyPRPZZMCTMRVDCY-UHFFFAOYSA-N
XLogP1.51
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[3-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]cyclohexyl]carbamate
CID 66723769
1,3-dimethyl-8-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)acetyl]piperidin-3-yl]-7H-purine-2,6-dione
CID 91948195
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1S,3R)-3-[[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate
CID 67041551
tert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate
CID 139378065
tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]amino]ethyl]carbamate
CID 69267701
8-(1-cyclopentylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione
CID 91948340
3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(2-methylphenyl)piperidine-1-carboxamide
CID 91948260
1,3-dimethyl-8-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
CID 91948252
1,3-dimethyl-8-[1-(oxolane-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
CID 91948277
tert-butyl N-[3-(1H-1,2,4-triazol-5-yl)cyclobutyl]carbamate
CID 122431420
tert-butyl N-[3-(7-carbamoyl-3-fluoro-2-methyl-1H-indol-4-yl)cyclohexyl]carbamate
CID 170781317

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)cyclohexyl]carbamate (CID 66723971) is tert-butyl N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)cyclohexyl]carbamate is Cn1c(=O)c2[nH]c(C3CCCC(NC(=O)OC(C)(C)C)C3)nc2n(C)c1=O.
What is the InChIKey of tert-butyl N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)cyclohexyl]carbamate?
The InChIKey is PRPZZMCTMRVDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O4/c1-18(2,3)27-16(25)19-11-8-6-7-10(9-11)13-20-12-14(21-13)22(4)17(26)23(5)15(12)24/h10-11H,6-9H2,1-5H3,(H,19,25)(H,20,21).
What are the key properties of tert-butyl N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)cyclohexyl]carbamate?
tert-butyl N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)cyclohexyl]carbamate has a molecular weight of 377.45 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)cyclohexyl]carbamate is sourced from PubChem (CID 66723971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).