benzyl N-(1-tert-butyl-2-oxopyrimidin-4-yl)carbamate

C16H19N3O3 — CID 118527129

IUPACbenzyl N-(1-tert-butyl-2-oxopyrimidin-4-yl)carbamate
SMILESCC(C)(C)n1ccc(NC(=O)OCc2ccccc2)nc1=O
InChIInChI=1S/C16H19N3O3/c1-16(2,3)19-10-9-13(17-14(19)20)18-15(21)22-11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,17,18,20,21)
InChIKeyXRKAFIPOPJJEPC-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.75
Rot. Bonds3

About benzyl N-(1-tert-butyl-2-oxopyrimidin-4-yl)carbamate

benzyl N-(1-tert-butyl-2-oxopyrimidin-4-yl)carbamate (PubChem CID 118527129) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is benzyl N-(1-tert-butyl-2-oxopyrimidin-4-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1-tert-butyl-2-oxopyrimidin-4-yl)carbamate
PubChem CID118527129
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Namebenzyl N-(1-tert-butyl-2-oxopyrimidin-4-yl)carbamate
SMILESCC(C)(C)n1ccc(NC(=O)OCc2ccccc2)nc1=O
InChIInChI=1S/C16H19N3O3/c1-16(2,3)19-10-9-13(17-14(19)20)18-15(21)22-11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,17,18,20,21)
InChIKeyXRKAFIPOPJJEPC-UHFFFAOYSA-N
XLogP2.75
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[1-[2-[2-aminoethyl(2-oxopropyl)amino]-2-oxoethyl]-2-oxopyrimidin-4-yl]carbamate
CID 71201669
benzyl N-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 10665195
6-(phenylmethoxycarbonylamino)pyridine-2-carboxylic acid
CID 63643408
benzyl N-[1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate
CID 46903637
benzyl N-(2-bromo-1,3-thiazol-4-yl)carbamate
CID 121232006
benzyl N-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]carbamate
CID 167736278
benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
CID 58214768
benzyl N-[1-[4-[5-(benzylcarbamoyl)-1,3,4-thiadiazol-2-yl]butyl]-2-oxopyrimidin-4-yl]carbamate
CID 118622598
benzyl N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 10484528
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
(4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate
CID 59035801
benzyl N-[1-tert-butyl-5-[(1S,3S)-3-hydroxycyclopentyl]pyrazol-3-yl]carbamate
CID 164880400

Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-tert-butyl-2-oxopyrimidin-4-yl)carbamate?
The IUPAC name of benzyl N-(1-tert-butyl-2-oxopyrimidin-4-yl)carbamate (CID 118527129) is benzyl N-(1-tert-butyl-2-oxopyrimidin-4-yl)carbamate.
What is the SMILES notation for benzyl N-(1-tert-butyl-2-oxopyrimidin-4-yl)carbamate?
The canonical SMILES for benzyl N-(1-tert-butyl-2-oxopyrimidin-4-yl)carbamate is CC(C)(C)n1ccc(NC(=O)OCc2ccccc2)nc1=O.
What is the InChIKey of benzyl N-(1-tert-butyl-2-oxopyrimidin-4-yl)carbamate?
The InChIKey is XRKAFIPOPJJEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-16(2,3)19-10-9-13(17-14(19)20)18-15(21)22-11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,17,18,20,21).
What are the key properties of benzyl N-(1-tert-butyl-2-oxopyrimidin-4-yl)carbamate?
benzyl N-(1-tert-butyl-2-oxopyrimidin-4-yl)carbamate has a molecular weight of 301.35 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-tert-butyl-2-oxopyrimidin-4-yl)carbamate is sourced from PubChem (CID 118527129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).