tert-butyl N-[3-(3-methyl-2-oxo-5-pyrimidin-2-yl-1-pyridinyl)phenyl]carbamate

C21H22N4O3 — CID 123667225

IUPACtert-butyl N-[3-(3-methyl-2-oxo-5-pyrimidin-2-yl-1-pyridinyl)phenyl]carbamate
SMILESCc1cc(-c2ncccn2)cn(-c2cccc(NC(=O)OC(C)(C)C)c2)c1=O
InChIInChI=1S/C21H22N4O3/c1-14-11-15(18-22-9-6-10-23-18)13-25(19(14)26)17-8-5-7-16(12-17)24-20(27)28-21(2,3)4/h5-13H,1-4H3,(H,24,27)
InChIKeyMGRYEVQXCBKLTL-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.95
Rot. Bonds3

About tert-butyl N-[3-(3-methyl-2-oxo-5-pyrimidin-2-yl-1-pyridinyl)phenyl]carbamate

tert-butyl N-[3-(3-methyl-2-oxo-5-pyrimidin-2-yl-1-pyridinyl)phenyl]carbamate (PubChem CID 123667225) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is tert-butyl N-[3-(3-methyl-2-oxo-5-pyrimidin-2-yl-1-pyridinyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-methyl-2-oxo-5-pyrimidin-2-yl-1-pyridinyl)phenyl]carbamate
PubChem CID123667225
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Nametert-butyl N-[3-(3-methyl-2-oxo-5-pyrimidin-2-yl-1-pyridinyl)phenyl]carbamate
SMILESCc1cc(-c2ncccn2)cn(-c2cccc(NC(=O)OC(C)(C)C)c2)c1=O
InChIInChI=1S/C21H22N4O3/c1-14-11-15(18-22-9-6-10-23-18)13-25(19(14)26)17-8-5-7-16(12-17)24-20(27)28-21(2,3)4/h5-13H,1-4H3,(H,24,27)
InChIKeyMGRYEVQXCBKLTL-UHFFFAOYSA-N
XLogP3.95
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-methyl-2-oxo-5-pyrimidin-2-yl-1-pyridinyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-methyl-2-oxo-5-pyrimidin-2-yl-1-pyridinyl)phenyl]carbamate (CID 123667225) is tert-butyl N-[3-(3-methyl-2-oxo-5-pyrimidin-2-yl-1-pyridinyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-methyl-2-oxo-5-pyrimidin-2-yl-1-pyridinyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-methyl-2-oxo-5-pyrimidin-2-yl-1-pyridinyl)phenyl]carbamate is Cc1cc(-c2ncccn2)cn(-c2cccc(NC(=O)OC(C)(C)C)c2)c1=O.
What is the InChIKey of tert-butyl N-[3-(3-methyl-2-oxo-5-pyrimidin-2-yl-1-pyridinyl)phenyl]carbamate?
The InChIKey is MGRYEVQXCBKLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14-11-15(18-22-9-6-10-23-18)13-25(19(14)26)17-8-5-7-16(12-17)24-20(27)28-21(2,3)4/h5-13H,1-4H3,(H,24,27).
What are the key properties of tert-butyl N-[3-(3-methyl-2-oxo-5-pyrimidin-2-yl-1-pyridinyl)phenyl]carbamate?
tert-butyl N-[3-(3-methyl-2-oxo-5-pyrimidin-2-yl-1-pyridinyl)phenyl]carbamate has a molecular weight of 378.43 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-methyl-2-oxo-5-pyrimidin-2-yl-1-pyridinyl)phenyl]carbamate is sourced from PubChem (CID 123667225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).