3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(6-methyl-2-pyridinyl)methoxy]pyridin-2-one

C25H23BrClN5O3 — CID 67778382

IUPAC3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(6-methyl-2-pyridinyl)methoxy]pyridin-2-one
SMILESCc1cccc(COc2cc(C)n(-c3cc(-c4ccnc(C(C)(C)O)n4)ncc3Cl)c(=O)c2Br)n1
InChIInChI=1S/C25H23BrClN5O3/c1-14-6-5-7-16(30-14)13-35-21-10-15(2)32(23(33)22(21)26)20-11-19(29-12-17(20)27)18-8-9-28-24(31-18)25(3,4)34/h5-12,34H,13H2,1-4H3
InChIKeyKUAAYURILZGBDJ-UHFFFAOYSA-N
MW556.85 g/mol
LogP4.92
Rot. Bonds6

About 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(6-methyl-2-pyridinyl)methoxy]pyridin-2-one

3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(6-methyl-2-pyridinyl)methoxy]pyridin-2-one (PubChem CID 67778382) has the molecular formula C25H23BrClN5O3 and a molecular weight of 556.85 g/mol. Its IUPAC name is 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(6-methyl-2-pyridinyl)methoxy]pyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(6-methyl-2-pyridinyl)methoxy]pyridin-2-one
PubChem CID67778382
Molecular FormulaC25H23BrClN5O3
Molecular Weight556.85 g/mol
Exact Mass555.07
IUPAC Name3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(6-methyl-2-pyridinyl)methoxy]pyridin-2-one
SMILESCc1cccc(COc2cc(C)n(-c3cc(-c4ccnc(C(C)(C)O)n4)ncc3Cl)c(=O)c2Br)n1
InChIInChI=1S/C25H23BrClN5O3/c1-14-6-5-7-16(30-14)13-35-21-10-15(2)32(23(33)22(21)26)20-11-19(29-12-17(20)27)18-8-9-28-24(31-18)25(3,4)34/h5-12,34H,13H2,1-4H3
InChIKeyKUAAYURILZGBDJ-UHFFFAOYSA-N
XLogP4.92
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.85
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(6-methyl-2-pyridinyl)methoxy]pyridin-2-one?
The IUPAC name of 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(6-methyl-2-pyridinyl)methoxy]pyridin-2-one (CID 67778382) is 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(6-methyl-2-pyridinyl)methoxy]pyridin-2-one.
What is the SMILES notation for 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(6-methyl-2-pyridinyl)methoxy]pyridin-2-one?
The canonical SMILES for 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(6-methyl-2-pyridinyl)methoxy]pyridin-2-one is Cc1cccc(COc2cc(C)n(-c3cc(-c4ccnc(C(C)(C)O)n4)ncc3Cl)c(=O)c2Br)n1.
What is the InChIKey of 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(6-methyl-2-pyridinyl)methoxy]pyridin-2-one?
The InChIKey is KUAAYURILZGBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClN5O3/c1-14-6-5-7-16(30-14)13-35-21-10-15(2)32(23(33)22(21)26)20-11-19(29-12-17(20)27)18-8-9-28-24(31-18)25(3,4)34/h5-12,34H,13H2,1-4H3.
What are the key properties of 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(6-methyl-2-pyridinyl)methoxy]pyridin-2-one?
3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(6-methyl-2-pyridinyl)methoxy]pyridin-2-one has a molecular weight of 556.85 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(6-methyl-2-pyridinyl)methoxy]pyridin-2-one is sourced from PubChem (CID 67778382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).