tert-butyl N-(6-oxo-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-7-yl)carbamate

C12H17N5O3 — CID 123835459

IUPACtert-butyl N-(6-oxo-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-7-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CNc2ncncc2NC1=O
InChIInChI=1S/C12H17N5O3/c1-12(2,3)20-11(19)17-8-5-14-9-7(16-10(8)18)4-13-6-15-9/h4,6,8H,5H2,1-3H3,(H,16,18)(H,17,19)(H,13,14,15)
InChIKeyONMPFSDQXXUSEY-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.73
Rot. Bonds1

About tert-butyl N-(6-oxo-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-7-yl)carbamate

tert-butyl N-(6-oxo-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-7-yl)carbamate (PubChem CID 123835459) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is tert-butyl N-(6-oxo-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-7-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-oxo-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-7-yl)carbamate
PubChem CID123835459
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Nametert-butyl N-(6-oxo-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-7-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CNc2ncncc2NC1=O
InChIInChI=1S/C12H17N5O3/c1-12(2,3)20-11(19)17-8-5-14-9-7(16-10(8)18)4-13-6-15-9/h4,6,8H,5H2,1-3H3,(H,16,18)(H,17,19)(H,13,14,15)
InChIKeyONMPFSDQXXUSEY-UHFFFAOYSA-N
XLogP0.73
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-oxo-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-7-yl)carbamate?
The IUPAC name of tert-butyl N-(6-oxo-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-7-yl)carbamate (CID 123835459) is tert-butyl N-(6-oxo-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-7-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6-oxo-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-7-yl)carbamate?
The canonical SMILES for tert-butyl N-(6-oxo-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-7-yl)carbamate is CC(C)(C)OC(=O)NC1CNc2ncncc2NC1=O.
What is the InChIKey of tert-butyl N-(6-oxo-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-7-yl)carbamate?
The InChIKey is ONMPFSDQXXUSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-12(2,3)20-11(19)17-8-5-14-9-7(16-10(8)18)4-13-6-15-9/h4,6,8H,5H2,1-3H3,(H,16,18)(H,17,19)(H,13,14,15).
What are the key properties of tert-butyl N-(6-oxo-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-7-yl)carbamate?
tert-butyl N-(6-oxo-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-7-yl)carbamate has a molecular weight of 279.30 g/mol, XLogP of 0.73, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-oxo-5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-7-yl)carbamate is sourced from PubChem (CID 123835459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).