5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrimidin-4-one

C25H25BrF2N4O3 — CID 21089668

IUPAC5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C25H25BrF2N4O3/c1-16-29-23(35-15-19-7-8-20(27)13-21(19)28)22(26)25(34)32(16)14-17-3-5-18(6-4-17)24(33)31-11-9-30(2)10-12-31/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyPDHFUJWUPUQBQK-UHFFFAOYSA-N
MW547.40 g/mol
LogP3.61
Rot. Bonds6

About 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrimidin-4-one

5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrimidin-4-one (PubChem CID 21089668) has the molecular formula C25H25BrF2N4O3 and a molecular weight of 547.40 g/mol. Its IUPAC name is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrimidin-4-one
PubChem CID21089668
Molecular FormulaC25H25BrF2N4O3
Molecular Weight547.40 g/mol
Exact Mass546.11
IUPAC Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C25H25BrF2N4O3/c1-16-29-23(35-15-19-7-8-20(27)13-21(19)28)22(26)25(34)32(16)14-17-3-5-18(6-4-17)24(33)31-11-9-30(2)10-12-31/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyPDHFUJWUPUQBQK-UHFFFAOYSA-N
XLogP3.61
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrimidin-4-one (CID 21089668) is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrimidin-4-one is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrimidin-4-one?
The InChIKey is PDHFUJWUPUQBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrF2N4O3/c1-16-29-23(35-15-19-7-8-20(27)13-21(19)28)22(26)25(34)32(16)14-17-3-5-18(6-4-17)24(33)31-11-9-30(2)10-12-31/h3-8,13H,9-12,14-15H2,1-2H3.
What are the key properties of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrimidin-4-one?
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrimidin-4-one has a molecular weight of 547.40 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 21089668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).