3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-6-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one

C25H26BrN5O2S — CID 57404998

IUPAC3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-6-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one
SMILESCc1nc(COc2cc(C)n(-c3cc(-c4ccnc(C(C)(C)C)n4)ncc3C)c(=O)c2Br)cs1
InChIInChI=1S/C25H26BrN5O2S/c1-14-11-28-19(18-7-8-27-24(30-18)25(4,5)6)10-20(14)31-15(2)9-21(22(26)23(31)32)33-12-17-13-34-16(3)29-17/h7-11,13H,12H2,1-6H3
InChIKeyCHWHZKRFDFSGJK-UHFFFAOYSA-N
MW540.49 g/mol
LogP5.71
Rot. Bonds5

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

3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-6-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one (PubChem CID 57404998) has the molecular formula C25H26BrN5O2S and a molecular weight of 540.49 g/mol. Its IUPAC name is 3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-6-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-6-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one
PubChem CID57404998
Molecular FormulaC25H26BrN5O2S
Molecular Weight540.49 g/mol
Exact Mass539.10
IUPAC Name3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-6-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one
SMILESCc1nc(COc2cc(C)n(-c3cc(-c4ccnc(C(C)(C)C)n4)ncc3C)c(=O)c2Br)cs1
InChIInChI=1S/C25H26BrN5O2S/c1-14-11-28-19(18-7-8-27-24(30-18)25(4,5)6)10-20(14)31-15(2)9-21(22(26)23(31)32)33-12-17-13-34-16(3)29-17/h7-11,13H,12H2,1-6H3
InChIKeyCHWHZKRFDFSGJK-UHFFFAOYSA-N
XLogP5.71
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.49
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-6-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one?
The IUPAC name of 3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-6-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one (CID 57404998) is 3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-6-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one.
What is the SMILES notation for 3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-6-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one?
The canonical SMILES for 3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-6-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one is Cc1nc(COc2cc(C)n(-c3cc(-c4ccnc(C(C)(C)C)n4)ncc3C)c(=O)c2Br)cs1.
What is the InChIKey of 3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-6-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one?
The InChIKey is CHWHZKRFDFSGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O2S/c1-14-11-28-19(18-7-8-27-24(30-18)25(4,5)6)10-20(14)31-15(2)9-21(22(26)23(31)32)33-12-17-13-34-16(3)29-17/h7-11,13H,12H2,1-6H3.
What are the key properties of 3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-6-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one?
3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-6-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one has a molecular weight of 540.49 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(2-tert-butylpyrimidin-4-yl)-5-methyl-4-pyridinyl]-6-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridin-2-one is sourced from PubChem (CID 57404998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).