6-tert-butyl-N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-1H-pyrimidine-4-carboxamide

C28H34N4O5 — CID 134609508

IUPAC6-tert-butyl-N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-1H-pyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(C)(C)C)[nH]c(=O)n2)cc1-c1cc(OCCO)nc(C2CCOCC2)c1
InChIInChI=1S/C28H34N4O5/c1-17-5-6-20(29-26(34)23-16-24(28(2,3)4)32-27(35)31-23)15-21(17)19-13-22(18-7-10-36-11-8-18)30-25(14-19)37-12-9-33/h5-6,13-16,18,33H,7-12H2,1-4H3,(H,29,34)(H,31,32,35)
InChIKeyJFRFCXCIYGZNJG-UHFFFAOYSA-N
MW506.60 g/mol
LogP3.96
Rot. Bonds7

About 6-tert-butyl-N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-1H-pyrimidine-4-carboxamide

6-tert-butyl-N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 134609508) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is 6-tert-butyl-N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-1H-pyrimidine-4-carboxamide
PubChem CID134609508
Molecular FormulaC28H34N4O5
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Name6-tert-butyl-N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-1H-pyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(C)(C)C)[nH]c(=O)n2)cc1-c1cc(OCCO)nc(C2CCOCC2)c1
InChIInChI=1S/C28H34N4O5/c1-17-5-6-20(29-26(34)23-16-24(28(2,3)4)32-27(35)31-23)15-21(17)19-13-22(18-7-10-36-11-8-18)30-25(14-19)37-12-9-33/h5-6,13-16,18,33H,7-12H2,1-4H3,(H,29,34)(H,31,32,35)
InChIKeyJFRFCXCIYGZNJG-UHFFFAOYSA-N
XLogP3.96
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 6-tert-butyl-N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-1H-pyrimidine-4-carboxamide (CID 134609508) is 6-tert-butyl-N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 6-tert-butyl-N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 6-tert-butyl-N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-1H-pyrimidine-4-carboxamide is Cc1ccc(NC(=O)c2cc(C(C)(C)C)[nH]c(=O)n2)cc1-c1cc(OCCO)nc(C2CCOCC2)c1.
What is the InChIKey of 6-tert-butyl-N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is JFRFCXCIYGZNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-17-5-6-20(29-26(34)23-16-24(28(2,3)4)32-27(35)31-23)15-21(17)19-13-22(18-7-10-36-11-8-18)30-25(14-19)37-12-9-33/h5-6,13-16,18,33H,7-12H2,1-4H3,(H,29,34)(H,31,32,35).
What are the key properties of 6-tert-butyl-N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-1H-pyrimidine-4-carboxamide?
6-tert-butyl-N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 506.60 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 134609508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).