1-[4-[2-[[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydronaphthalen-2-yl]amino]-2-oxoethyl]phenyl]ethanesulfinic acid

C27H29N3O4S — CID 146473797

IUPAC1-[4-[2-[[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydronaphthalen-2-yl]amino]-2-oxoethyl]phenyl]ethanesulfinic acid
SMILESCc1cc(C2(C)CCc3cc(NC(=O)Cc4ccc(C(C)S(=O)O)cc4)ccc3C2=O)nc(C)n1
InChIInChI=1S/C27H29N3O4S/c1-16-13-24(29-18(3)28-16)27(4)12-11-21-15-22(9-10-23(21)26(27)32)30-25(31)14-19-5-7-20(8-6-19)17(2)35(33)34/h5-10,13,15,17H,11-12,14H2,1-4H3,(H,30,31)(H,33,34)
InChIKeyOVKJAXYARPDLMP-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.64
Rot. Bonds6

About 1-[4-[2-[[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydronaphthalen-2-yl]amino]-2-oxoethyl]phenyl]ethanesulfinic acid

1-[4-[2-[[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydronaphthalen-2-yl]amino]-2-oxoethyl]phenyl]ethanesulfinic acid (PubChem CID 146473797) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 1-[4-[2-[[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydronaphthalen-2-yl]amino]-2-oxoethyl]phenyl]ethanesulfinic acid.

Molecular Properties

Compound Name1-[4-[2-[[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydronaphthalen-2-yl]amino]-2-oxoethyl]phenyl]ethanesulfinic acid
PubChem CID146473797
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name1-[4-[2-[[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydronaphthalen-2-yl]amino]-2-oxoethyl]phenyl]ethanesulfinic acid
SMILESCc1cc(C2(C)CCc3cc(NC(=O)Cc4ccc(C(C)S(=O)O)cc4)ccc3C2=O)nc(C)n1
InChIInChI=1S/C27H29N3O4S/c1-16-13-24(29-18(3)28-16)27(4)12-11-21-15-22(9-10-23(21)26(27)32)30-25(31)14-19-5-7-20(8-6-19)17(2)35(33)34/h5-10,13,15,17H,11-12,14H2,1-4H3,(H,30,31)(H,33,34)
InChIKeyOVKJAXYARPDLMP-UHFFFAOYSA-N
XLogP4.64
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydronaphthalen-2-yl]amino]-2-oxoethyl]phenyl]ethanesulfinic acid?
The IUPAC name of 1-[4-[2-[[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydronaphthalen-2-yl]amino]-2-oxoethyl]phenyl]ethanesulfinic acid (CID 146473797) is 1-[4-[2-[[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydronaphthalen-2-yl]amino]-2-oxoethyl]phenyl]ethanesulfinic acid.
What is the SMILES notation for 1-[4-[2-[[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydronaphthalen-2-yl]amino]-2-oxoethyl]phenyl]ethanesulfinic acid?
The canonical SMILES for 1-[4-[2-[[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydronaphthalen-2-yl]amino]-2-oxoethyl]phenyl]ethanesulfinic acid is Cc1cc(C2(C)CCc3cc(NC(=O)Cc4ccc(C(C)S(=O)O)cc4)ccc3C2=O)nc(C)n1.
What is the InChIKey of 1-[4-[2-[[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydronaphthalen-2-yl]amino]-2-oxoethyl]phenyl]ethanesulfinic acid?
The InChIKey is OVKJAXYARPDLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-16-13-24(29-18(3)28-16)27(4)12-11-21-15-22(9-10-23(21)26(27)32)30-25(31)14-19-5-7-20(8-6-19)17(2)35(33)34/h5-10,13,15,17H,11-12,14H2,1-4H3,(H,30,31)(H,33,34).
What are the key properties of 1-[4-[2-[[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydronaphthalen-2-yl]amino]-2-oxoethyl]phenyl]ethanesulfinic acid?
1-[4-[2-[[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydronaphthalen-2-yl]amino]-2-oxoethyl]phenyl]ethanesulfinic acid has a molecular weight of 491.61 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydronaphthalen-2-yl]amino]-2-oxoethyl]phenyl]ethanesulfinic acid is sourced from PubChem (CID 146473797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).