2-methylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate

C20H30N4O3 — CID 171349352

IUPAC2-methylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate
SMILESCC(=O)N1c2cnc(NC(=O)OCC(C)C)nc2C2(CCCCC2)C1(C)C
InChIInChI=1S/C20H30N4O3/c1-13(2)12-27-18(26)23-17-21-11-15-16(22-17)20(9-7-6-8-10-20)19(4,5)24(15)14(3)25/h11,13H,6-10,12H2,1-5H3,(H,21,22,23,26)
InChIKeyUOMXYCDNPJDTQB-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.03
Rot. Bonds3

About 2-methylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate

2-methylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate (PubChem CID 171349352) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-methylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate.

Molecular Properties

Compound Name2-methylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate
PubChem CID171349352
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name2-methylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate
SMILESCC(=O)N1c2cnc(NC(=O)OCC(C)C)nc2C2(CCCCC2)C1(C)C
InChIInChI=1S/C20H30N4O3/c1-13(2)12-27-18(26)23-17-21-11-15-16(22-17)20(9-7-6-8-10-20)19(4,5)24(15)14(3)25/h11,13H,6-10,12H2,1-5H3,(H,21,22,23,26)
InChIKeyUOMXYCDNPJDTQB-UHFFFAOYSA-N
XLogP4.03
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
The IUPAC name of 2-methylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate (CID 171349352) is 2-methylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate.
What is the SMILES notation for 2-methylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
The canonical SMILES for 2-methylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate is CC(=O)N1c2cnc(NC(=O)OCC(C)C)nc2C2(CCCCC2)C1(C)C.
What is the InChIKey of 2-methylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
The InChIKey is UOMXYCDNPJDTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-13(2)12-27-18(26)23-17-21-11-15-16(22-17)20(9-7-6-8-10-20)19(4,5)24(15)14(3)25/h11,13H,6-10,12H2,1-5H3,(H,21,22,23,26).
What are the key properties of 2-methylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
2-methylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate has a molecular weight of 374.49 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-(5'-acetyl-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate is sourced from PubChem (CID 171349352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).