1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3,6-dimethyl-4-[(5-methylthiophen-3-yl)methoxy]pyridin-2-one

C26H28N4O2S — CID 57405840

IUPAC1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3,6-dimethyl-4-[(5-methylthiophen-3-yl)methoxy]pyridin-2-one
SMILESCc1cc(COc2cc(C)n(-c3ccnc(-c4ccnc(C(C)(C)C)n4)c3)c(=O)c2C)cs1
InChIInChI=1S/C26H28N4O2S/c1-16-11-23(32-14-19-12-17(2)33-15-19)18(3)24(31)30(16)20-7-9-27-22(13-20)21-8-10-28-25(29-21)26(4,5)6/h7-13,15H,14H2,1-6H3
InChIKeyMNTVHAQMVJXLDA-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.55
Rot. Bonds5

About 1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3,6-dimethyl-4-[(5-methylthiophen-3-yl)methoxy]pyridin-2-one

1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3,6-dimethyl-4-[(5-methylthiophen-3-yl)methoxy]pyridin-2-one (PubChem CID 57405840) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3,6-dimethyl-4-[(5-methylthiophen-3-yl)methoxy]pyridin-2-one.

Molecular Properties

Compound Name1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3,6-dimethyl-4-[(5-methylthiophen-3-yl)methoxy]pyridin-2-one
PubChem CID57405840
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC Name1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3,6-dimethyl-4-[(5-methylthiophen-3-yl)methoxy]pyridin-2-one
SMILESCc1cc(COc2cc(C)n(-c3ccnc(-c4ccnc(C(C)(C)C)n4)c3)c(=O)c2C)cs1
InChIInChI=1S/C26H28N4O2S/c1-16-11-23(32-14-19-12-17(2)33-15-19)18(3)24(31)30(16)20-7-9-27-22(13-20)21-8-10-28-25(29-21)26(4,5)6/h7-13,15H,14H2,1-6H3
InChIKeyMNTVHAQMVJXLDA-UHFFFAOYSA-N
XLogP5.55
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3,6-dimethyl-4-[(5-methylthiophen-3-yl)methoxy]pyridin-2-one?
The IUPAC name of 1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3,6-dimethyl-4-[(5-methylthiophen-3-yl)methoxy]pyridin-2-one (CID 57405840) is 1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3,6-dimethyl-4-[(5-methylthiophen-3-yl)methoxy]pyridin-2-one.
What is the SMILES notation for 1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3,6-dimethyl-4-[(5-methylthiophen-3-yl)methoxy]pyridin-2-one?
The canonical SMILES for 1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3,6-dimethyl-4-[(5-methylthiophen-3-yl)methoxy]pyridin-2-one is Cc1cc(COc2cc(C)n(-c3ccnc(-c4ccnc(C(C)(C)C)n4)c3)c(=O)c2C)cs1.
What is the InChIKey of 1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3,6-dimethyl-4-[(5-methylthiophen-3-yl)methoxy]pyridin-2-one?
The InChIKey is MNTVHAQMVJXLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-16-11-23(32-14-19-12-17(2)33-15-19)18(3)24(31)30(16)20-7-9-27-22(13-20)21-8-10-28-25(29-21)26(4,5)6/h7-13,15H,14H2,1-6H3.
What are the key properties of 1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3,6-dimethyl-4-[(5-methylthiophen-3-yl)methoxy]pyridin-2-one?
1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3,6-dimethyl-4-[(5-methylthiophen-3-yl)methoxy]pyridin-2-one has a molecular weight of 460.60 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butylpyrimidin-4-yl)-4-pyridinyl]-3,6-dimethyl-4-[(5-methylthiophen-3-yl)methoxy]pyridin-2-one is sourced from PubChem (CID 57405840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).