2-[4-[3-[5-bromo-2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2H-pyrimidin-1-yl]-4-methylphenyl]-5-fluoropyrimidin-2-yl]propan-2-ol

C24H25BrFN5O2S — CID 154464446

IUPAC2-[4-[3-[5-bromo-2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2H-pyrimidin-1-yl]-4-methylphenyl]-5-fluoropyrimidin-2-yl]propan-2-ol
SMILESCc1nc(COC2=NC(C)N(c3cc(-c4nc(C(C)(C)O)ncc4F)ccc3C)C=C2Br)cs1
InChIInChI=1S/C24H25BrFN5O2S/c1-13-6-7-16(21-19(26)9-27-23(30-21)24(4,5)32)8-20(13)31-10-18(25)22(28-14(31)2)33-11-17-12-34-15(3)29-17/h6-10,12,14,32H,11H2,1-5H3
InChIKeyPXTHNJZYIWHIKD-UHFFFAOYSA-N
MW546.47 g/mol
LogP5.60
Rot. Bonds5

About 2-[4-[3-[5-bromo-2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2H-pyrimidin-1-yl]-4-methylphenyl]-5-fluoropyrimidin-2-yl]propan-2-ol

2-[4-[3-[5-bromo-2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2H-pyrimidin-1-yl]-4-methylphenyl]-5-fluoropyrimidin-2-yl]propan-2-ol (PubChem CID 154464446) has the molecular formula C24H25BrFN5O2S and a molecular weight of 546.47 g/mol. Its IUPAC name is 2-[4-[3-[5-bromo-2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2H-pyrimidin-1-yl]-4-methylphenyl]-5-fluoropyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[3-[5-bromo-2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2H-pyrimidin-1-yl]-4-methylphenyl]-5-fluoropyrimidin-2-yl]propan-2-ol
PubChem CID154464446
Molecular FormulaC24H25BrFN5O2S
Molecular Weight546.47 g/mol
Exact Mass545.09
IUPAC Name2-[4-[3-[5-bromo-2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2H-pyrimidin-1-yl]-4-methylphenyl]-5-fluoropyrimidin-2-yl]propan-2-ol
SMILESCc1nc(COC2=NC(C)N(c3cc(-c4nc(C(C)(C)O)ncc4F)ccc3C)C=C2Br)cs1
InChIInChI=1S/C24H25BrFN5O2S/c1-13-6-7-16(21-19(26)9-27-23(30-21)24(4,5)32)8-20(13)31-10-18(25)22(28-14(31)2)33-11-17-12-34-15(3)29-17/h6-10,12,14,32H,11H2,1-5H3
InChIKeyPXTHNJZYIWHIKD-UHFFFAOYSA-N
XLogP5.60
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.47
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[3-[5-bromo-2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2H-pyrimidin-1-yl]-4-methylphenyl]-5-fluoropyrimidin-2-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[5-bromo-2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2H-pyrimidin-1-yl]-4-methylphenyl]-5-fluoropyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[4-[3-[5-bromo-2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2H-pyrimidin-1-yl]-4-methylphenyl]-5-fluoropyrimidin-2-yl]propan-2-ol (CID 154464446) is 2-[4-[3-[5-bromo-2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2H-pyrimidin-1-yl]-4-methylphenyl]-5-fluoropyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[4-[3-[5-bromo-2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2H-pyrimidin-1-yl]-4-methylphenyl]-5-fluoropyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[4-[3-[5-bromo-2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2H-pyrimidin-1-yl]-4-methylphenyl]-5-fluoropyrimidin-2-yl]propan-2-ol is Cc1nc(COC2=NC(C)N(c3cc(-c4nc(C(C)(C)O)ncc4F)ccc3C)C=C2Br)cs1.
What is the InChIKey of 2-[4-[3-[5-bromo-2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2H-pyrimidin-1-yl]-4-methylphenyl]-5-fluoropyrimidin-2-yl]propan-2-ol?
The InChIKey is PXTHNJZYIWHIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrFN5O2S/c1-13-6-7-16(21-19(26)9-27-23(30-21)24(4,5)32)8-20(13)31-10-18(25)22(28-14(31)2)33-11-17-12-34-15(3)29-17/h6-10,12,14,32H,11H2,1-5H3.
What are the key properties of 2-[4-[3-[5-bromo-2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2H-pyrimidin-1-yl]-4-methylphenyl]-5-fluoropyrimidin-2-yl]propan-2-ol?
2-[4-[3-[5-bromo-2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2H-pyrimidin-1-yl]-4-methylphenyl]-5-fluoropyrimidin-2-yl]propan-2-ol has a molecular weight of 546.47 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[5-bromo-2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2H-pyrimidin-1-yl]-4-methylphenyl]-5-fluoropyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 154464446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).