tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4,5-dihydropyrimidine-1-carboxylate

C14H23N3O5 — CID 131014502

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4,5-dihydropyrimidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1=NCCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23N3O5/c1-13(2,3)21-11(19)16-10-15-8-7-9(18)17(10)12(20)22-14(4,5)6/h7-8H2,1-6H3,(H,15,16,19)
InChIKeySBGIAUIEXFHUIA-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.03
Rot. Bonds

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4,5-dihydropyrimidine-1-carboxylate

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4,5-dihydropyrimidine-1-carboxylate (PubChem CID 131014502) has the molecular formula C14H23N3O5 and a molecular weight of 313.35 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4,5-dihydropyrimidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4,5-dihydropyrimidine-1-carboxylate
PubChem CID131014502
Molecular FormulaC14H23N3O5
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4,5-dihydropyrimidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1=NCCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23N3O5/c1-13(2,3)21-11(19)16-10-15-8-7-9(18)17(10)12(20)22-14(4,5)6/h7-8H2,1-6H3,(H,15,16,19)
InChIKeySBGIAUIEXFHUIA-UHFFFAOYSA-N
XLogP2.03
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(E)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxobutyl)carbamimidoyl]carbamate
CID 59215681
tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-oxobutyl)carbamimidoyl]carbamate
CID 72533090
tert-butyl N-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]carbamate
CID 130357183
tert-butyl N-(4-amino-1-methyl-6-oxo-4,5-dihydropyrimidin-2-yl)carbamate
CID 143378144
tert-butyl N-[(4S)-1,4-dimethyl-6-oxo-4,5-dihydropyrimidin-2-yl]carbamate
CID 163649750
tert-butyl N-[3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886315

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4,5-dihydropyrimidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4,5-dihydropyrimidine-1-carboxylate (CID 131014502) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4,5-dihydropyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4,5-dihydropyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4,5-dihydropyrimidine-1-carboxylate is CC(C)(C)OC(=O)NC1=NCCC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4,5-dihydropyrimidine-1-carboxylate?
The InChIKey is SBGIAUIEXFHUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O5/c1-13(2,3)21-11(19)16-10-15-8-7-9(18)17(10)12(20)22-14(4,5)6/h7-8H2,1-6H3,(H,15,16,19).
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4,5-dihydropyrimidine-1-carboxylate?
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4,5-dihydropyrimidine-1-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4,5-dihydropyrimidine-1-carboxylate is sourced from PubChem (CID 131014502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).