1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one

C20H17F2N5O2 — CID 134290476

IUPAC1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(F)c2)c(Nc2cc3[nH]ncc3cc2C)nc1=O
InChIInChI=1S/C20H17F2N5O2/c1-11-5-13-8-23-26-17(13)7-16(11)24-20-25-19(28)18(29-2)10-27(20)9-12-3-4-14(21)15(22)6-12/h3-8,10H,9H2,1-2H3,(H,23,26)(H,24,25,28)
InChIKeyJXAGFNZEFAHGFX-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.51
Rot. Bonds5

About 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one

1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one (PubChem CID 134290476) has the molecular formula C20H17F2N5O2 and a molecular weight of 397.39 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one
PubChem CID134290476
Molecular FormulaC20H17F2N5O2
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Name1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(F)c2)c(Nc2cc3[nH]ncc3cc2C)nc1=O
InChIInChI=1S/C20H17F2N5O2/c1-11-5-13-8-23-26-17(13)7-16(11)24-20-25-19(28)18(29-2)10-27(20)9-12-3-4-14(21)15(22)6-12/h3-8,10H,9H2,1-2H3,(H,23,26)(H,24,25,28)
InChIKeyJXAGFNZEFAHGFX-UHFFFAOYSA-N
XLogP3.51
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one (CID 134290476) is 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one is COc1cn(Cc2ccc(F)c(F)c2)c(Nc2cc3[nH]ncc3cc2C)nc1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one?
The InChIKey is JXAGFNZEFAHGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O2/c1-11-5-13-8-23-26-17(13)7-16(11)24-20-25-19(28)18(29-2)10-27(20)9-12-3-4-14(21)15(22)6-12/h3-8,10H,9H2,1-2H3,(H,23,26)(H,24,25,28).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one?
1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one has a molecular weight of 397.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one is sourced from PubChem (CID 134290476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).