6-amino-5-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]-1-methylpyrimidine-2,4-dione

C21H19ClN4O5S — CID 4848424

IUPAC6-amino-5-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]-1-methylpyrimidine-2,4-dione
SMILESCn1c(N)c(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H19ClN4O5S/c1-25-19(23)17(20(28)24-21(25)29)18(27)13-6-7-15(22)16(10-13)32(30,31)26-9-8-12-4-2-3-5-14(12)11-26/h2-7,10H,8-9,11,23H2,1H3,(H,24,28,29)
InChIKeyFOSNKOBWOJMVDS-UHFFFAOYSA-N
MW474.93 g/mol
LogP1.29
Rot. Bonds4

About 6-amino-5-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]-1-methylpyrimidine-2,4-dione

6-amino-5-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]-1-methylpyrimidine-2,4-dione (PubChem CID 4848424) has the molecular formula C21H19ClN4O5S and a molecular weight of 474.93 g/mol. Its IUPAC name is 6-amino-5-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]-1-methylpyrimidine-2,4-dione
PubChem CID4848424
Molecular FormulaC21H19ClN4O5S
Molecular Weight474.93 g/mol
Exact Mass474.08
IUPAC Name6-amino-5-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]-1-methylpyrimidine-2,4-dione
SMILESCn1c(N)c(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H19ClN4O5S/c1-25-19(23)17(20(28)24-21(25)29)18(27)13-6-7-15(22)16(10-13)32(30,31)26-9-8-12-4-2-3-5-14(12)11-26/h2-7,10H,8-9,11,23H2,1H3,(H,24,28,29)
InChIKeyFOSNKOBWOJMVDS-UHFFFAOYSA-N
XLogP1.29
TPSA135.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.93
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]-1-methylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]-1-methylpyrimidine-2,4-dione (CID 4848424) is 6-amino-5-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]-1-methylpyrimidine-2,4-dione is Cn1c(N)c(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-5-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]-1-methylpyrimidine-2,4-dione?
The InChIKey is FOSNKOBWOJMVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O5S/c1-25-19(23)17(20(28)24-21(25)29)18(27)13-6-7-15(22)16(10-13)32(30,31)26-9-8-12-4-2-3-5-14(12)11-26/h2-7,10H,8-9,11,23H2,1H3,(H,24,28,29).
What are the key properties of 6-amino-5-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]-1-methylpyrimidine-2,4-dione?
6-amino-5-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 474.93 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 4848424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).