tert-butyl N-[(4S)-1,4-dimethyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate

C11H19N3O3 — CID 163649750

IUPACtert-butyl N-[(4S)-1,4-dimethyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate
SMILESC[C@H]1CC(=O)N(C)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C11H19N3O3/c1-7-6-8(15)14(5)9(12-7)13-10(16)17-11(2,3)4/h7H,6H2,1-5H3,(H,12,13,16)/t7-/m0/s1
InChIKeyILGDLMUOLFXXGD-ZETCQYMHSA-N
MW241.29 g/mol
LogP1.12
Rot. Bonds

About tert-butyl N-[(4S)-1,4-dimethyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate

tert-butyl N-[(4S)-1,4-dimethyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate (PubChem CID 163649750) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is tert-butyl N-[(4S)-1,4-dimethyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-1,4-dimethyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate
PubChem CID163649750
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Nametert-butyl N-[(4S)-1,4-dimethyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate
SMILESC[C@H]1CC(=O)N(C)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C11H19N3O3/c1-7-6-8(15)14(5)9(12-7)13-10(16)17-11(2,3)4/h7H,6H2,1-5H3,(H,12,13,16)/t7-/m0/s1
InChIKeyILGDLMUOLFXXGD-ZETCQYMHSA-N
XLogP1.12
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]carbamate
CID 130357183
tert-butyl N-(4,4-dimethyl-6-oxo-1,5-dihydropyrimidin-2-yl)carbamate
CID 130357342
1,4-dimethyl-6-oxo-tetrahydropyrimidin-2(1H)-ylidenecarbamate
CID 131731836
tert-butyl N-(4-amino-1-methyl-6-oxo-4,5-dihydropyrimidin-2-yl)carbamate
CID 143378144
tert-butyl N-(4,4-diethyl-1-methyl-6-oxo-5H-pyrimidin-2-yl)carbamate
CID 145355347
(1,4,5-Trimethyl-6-oxo-4,5-dihydropyrimidin-2-yl)carbamic acid
CID 160586980
tert-butyl N-(4,4-diethyl-6-oxo-1-propan-2-yl-5H-pyrimidin-2-yl)carbamate
CID 163222333
tert-butyl N-(N-acetyl-N'-ethyl-N-methylcarbamimidoyl)carbamate
CID 169920108
Tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4,5-dihydropyrimidine-1-carboxylate
CID 131014502
(1,4-Dimethyl-6-oxo-4,5-dihydropyrimidin-2-yl)carbamic acid
CID 131731837

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-1,4-dimethyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-1,4-dimethyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate (CID 163649750) is tert-butyl N-[(4S)-1,4-dimethyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-1,4-dimethyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-1,4-dimethyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate is C[C@H]1CC(=O)N(C)C(NC(=O)OC(C)(C)C)=N1.
What is the InChIKey of tert-butyl N-[(4S)-1,4-dimethyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate?
The InChIKey is ILGDLMUOLFXXGD-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-7-6-8(15)14(5)9(12-7)13-10(16)17-11(2,3)4/h7H,6H2,1-5H3,(H,12,13,16)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-1,4-dimethyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate?
tert-butyl N-[(4S)-1,4-dimethyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate has a molecular weight of 241.29 g/mol, XLogP of 1.12, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-1,4-dimethyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate is sourced from PubChem (CID 163649750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).