1-benzyl-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one

C21H20N4O2 — CID 155110225

IUPAC1-benzyl-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(Nc2cc(C)cc3[nH]ccc23)nc1=O
InChIInChI=1S/C21H20N4O2/c1-14-10-17-16(8-9-22-17)18(11-14)23-21-24-20(26)19(27-2)13-25(21)12-15-6-4-3-5-7-15/h3-11,13,22H,12H2,1-2H3,(H,23,24,26)
InChIKeyFQKVWXTXDNFIFW-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.83
Rot. Bonds5

About 1-benzyl-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one

1-benzyl-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one (PubChem CID 155110225) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-benzyl-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
PubChem CID155110225
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name1-benzyl-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(Nc2cc(C)cc3[nH]ccc23)nc1=O
InChIInChI=1S/C21H20N4O2/c1-14-10-17-16(8-9-22-17)18(11-14)23-21-24-20(26)19(27-2)13-25(21)12-15-6-4-3-5-7-15/h3-11,13,22H,12H2,1-2H3,(H,23,24,26)
InChIKeyFQKVWXTXDNFIFW-UHFFFAOYSA-N
XLogP3.83
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one?
The IUPAC name of 1-benzyl-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one (CID 155110225) is 1-benzyl-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one?
The canonical SMILES for 1-benzyl-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one is COc1cn(Cc2ccccc2)c(Nc2cc(C)cc3[nH]ccc23)nc1=O.
What is the InChIKey of 1-benzyl-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one?
The InChIKey is FQKVWXTXDNFIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-14-10-17-16(8-9-22-17)18(11-14)23-21-24-20(26)19(27-2)13-25(21)12-15-6-4-3-5-7-15/h3-11,13,22H,12H2,1-2H3,(H,23,24,26).
What are the key properties of 1-benzyl-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one?
1-benzyl-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one has a molecular weight of 360.42 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one is sourced from PubChem (CID 155110225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).