4-[4-[3-bromo-4-[(4-fluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-chloro-2-pyridinyl]-2-propan-2-ylpyrimidine

C25H23BrClFN4O — CID 67777799

IUPAC4-[4-[3-bromo-4-[(4-fluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-chloro-2-pyridinyl]-2-propan-2-ylpyrimidine
SMILESCC1=CC(OCc2ccc(F)cc2)=C(Br)CN1c1cc(-c2ccnc(C(C)C)n2)ncc1Cl
InChIInChI=1S/C25H23BrClFN4O/c1-15(2)25-29-9-8-21(31-25)22-11-23(20(27)12-30-22)32-13-19(26)24(10-16(32)3)33-14-17-4-6-18(28)7-5-17/h4-12,15H,13-14H2,1-3H3
InChIKeyYSZWLDNMZKHVRA-UHFFFAOYSA-N
MW529.84 g/mol
LogP7.00
Rot. Bonds6

About 4-[4-[3-bromo-4-[(4-fluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-chloro-2-pyridinyl]-2-propan-2-ylpyrimidine

4-[4-[3-bromo-4-[(4-fluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-chloro-2-pyridinyl]-2-propan-2-ylpyrimidine (PubChem CID 67777799) has the molecular formula C25H23BrClFN4O and a molecular weight of 529.84 g/mol. Its IUPAC name is 4-[4-[3-bromo-4-[(4-fluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-chloro-2-pyridinyl]-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-[4-[3-bromo-4-[(4-fluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-chloro-2-pyridinyl]-2-propan-2-ylpyrimidine
PubChem CID67777799
Molecular FormulaC25H23BrClFN4O
Molecular Weight529.84 g/mol
Exact Mass528.07
IUPAC Name4-[4-[3-bromo-4-[(4-fluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-chloro-2-pyridinyl]-2-propan-2-ylpyrimidine
SMILESCC1=CC(OCc2ccc(F)cc2)=C(Br)CN1c1cc(-c2ccnc(C(C)C)n2)ncc1Cl
InChIInChI=1S/C25H23BrClFN4O/c1-15(2)25-29-9-8-21(31-25)22-11-23(20(27)12-30-22)32-13-19(26)24(10-16(32)3)33-14-17-4-6-18(28)7-5-17/h4-12,15H,13-14H2,1-3H3
InChIKeyYSZWLDNMZKHVRA-UHFFFAOYSA-N
XLogP7.00
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.84
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-bromo-4-[(4-fluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-chloro-2-pyridinyl]-2-propan-2-ylpyrimidine?
The IUPAC name of 4-[4-[3-bromo-4-[(4-fluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-chloro-2-pyridinyl]-2-propan-2-ylpyrimidine (CID 67777799) is 4-[4-[3-bromo-4-[(4-fluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-chloro-2-pyridinyl]-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-[4-[3-bromo-4-[(4-fluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-chloro-2-pyridinyl]-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-[4-[3-bromo-4-[(4-fluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-chloro-2-pyridinyl]-2-propan-2-ylpyrimidine is CC1=CC(OCc2ccc(F)cc2)=C(Br)CN1c1cc(-c2ccnc(C(C)C)n2)ncc1Cl.
What is the InChIKey of 4-[4-[3-bromo-4-[(4-fluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-chloro-2-pyridinyl]-2-propan-2-ylpyrimidine?
The InChIKey is YSZWLDNMZKHVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClFN4O/c1-15(2)25-29-9-8-21(31-25)22-11-23(20(27)12-30-22)32-13-19(26)24(10-16(32)3)33-14-17-4-6-18(28)7-5-17/h4-12,15H,13-14H2,1-3H3.
What are the key properties of 4-[4-[3-bromo-4-[(4-fluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-chloro-2-pyridinyl]-2-propan-2-ylpyrimidine?
4-[4-[3-bromo-4-[(4-fluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-chloro-2-pyridinyl]-2-propan-2-ylpyrimidine has a molecular weight of 529.84 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-bromo-4-[(4-fluorophenyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-chloro-2-pyridinyl]-2-propan-2-ylpyrimidine is sourced from PubChem (CID 67777799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).