1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-phenyl-1H-indol-4-yl)amino]pyrimidin-4-one

C26H20ClFN4O2 — CID 134291451

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-phenyl-1H-indol-4-yl)amino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cccc3[nH]c(-c4ccccc4)cc23)nc1=O
InChIInChI=1S/C26H20ClFN4O2/c1-34-24-15-32(14-16-10-11-20(28)19(27)12-16)26(31-25(24)33)30-22-9-5-8-21-18(22)13-23(29-21)17-6-3-2-4-7-17/h2-13,15,29H,14H2,1H3,(H,30,31,33)
InChIKeyAHIVDUTVXBWLRN-UHFFFAOYSA-N
MW474.92 g/mol
LogP5.98
Rot. Bonds6

About 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-phenyl-1H-indol-4-yl)amino]pyrimidin-4-one

1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-phenyl-1H-indol-4-yl)amino]pyrimidin-4-one (PubChem CID 134291451) has the molecular formula C26H20ClFN4O2 and a molecular weight of 474.92 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-phenyl-1H-indol-4-yl)amino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-phenyl-1H-indol-4-yl)amino]pyrimidin-4-one
PubChem CID134291451
Molecular FormulaC26H20ClFN4O2
Molecular Weight474.92 g/mol
Exact Mass474.13
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-phenyl-1H-indol-4-yl)amino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cccc3[nH]c(-c4ccccc4)cc23)nc1=O
InChIInChI=1S/C26H20ClFN4O2/c1-34-24-15-32(14-16-10-11-20(28)19(27)12-16)26(31-25(24)33)30-22-9-5-8-21-18(22)13-23(29-21)17-6-3-2-4-7-17/h2-13,15,29H,14H2,1H3,(H,30,31,33)
InChIKeyAHIVDUTVXBWLRN-UHFFFAOYSA-N
XLogP5.98
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.92
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-phenyl-1H-indol-4-yl)amino]pyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-phenyl-1H-indol-4-yl)amino]pyrimidin-4-one (CID 134291451) is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-phenyl-1H-indol-4-yl)amino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-phenyl-1H-indol-4-yl)amino]pyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-phenyl-1H-indol-4-yl)amino]pyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cccc3[nH]c(-c4ccccc4)cc23)nc1=O.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-phenyl-1H-indol-4-yl)amino]pyrimidin-4-one?
The InChIKey is AHIVDUTVXBWLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O2/c1-34-24-15-32(14-16-10-11-20(28)19(27)12-16)26(31-25(24)33)30-22-9-5-8-21-18(22)13-23(29-21)17-6-3-2-4-7-17/h2-13,15,29H,14H2,1H3,(H,30,31,33).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-phenyl-1H-indol-4-yl)amino]pyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-phenyl-1H-indol-4-yl)amino]pyrimidin-4-one has a molecular weight of 474.92 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-phenyl-1H-indol-4-yl)amino]pyrimidin-4-one is sourced from PubChem (CID 134291451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).