6-amino-1-benzyl-3-methyl-5-[2-(4-methylquinolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione

C24H22N4O3S — CID 4644691

IUPAC6-amino-1-benzyl-3-methyl-5-[2-(4-methylquinolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione
SMILESCc1cc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)nc2ccccc12
InChIInChI=1S/C24H22N4O3S/c1-15-12-20(26-18-11-7-6-10-17(15)18)32-14-19(29)21-22(25)28(24(31)27(2)23(21)30)13-16-8-4-3-5-9-16/h3-12H,13-14,25H2,1-2H3
InChIKeyBBSGXDFAIKXDJX-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.01
Rot. Bonds6

About 6-amino-1-benzyl-3-methyl-5-[2-(4-methylquinolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione

6-amino-1-benzyl-3-methyl-5-[2-(4-methylquinolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione (PubChem CID 4644691) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 6-amino-1-benzyl-3-methyl-5-[2-(4-methylquinolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-3-methyl-5-[2-(4-methylquinolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione
PubChem CID4644691
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name6-amino-1-benzyl-3-methyl-5-[2-(4-methylquinolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione
SMILESCc1cc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)nc2ccccc12
InChIInChI=1S/C24H22N4O3S/c1-15-12-20(26-18-11-7-6-10-17(15)18)32-14-19(29)21-22(25)28(24(31)27(2)23(21)30)13-16-8-4-3-5-9-16/h3-12H,13-14,25H2,1-2H3
InChIKeyBBSGXDFAIKXDJX-UHFFFAOYSA-N
XLogP3.01
TPSA99.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-amino-1-benzyl-5-[2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione
CID 16534766
6-amino-1-benzyl-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione
CID 2473952
6-amino-3-methyl-5-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]-1-propylpyrimidine-2,4-dione
CID 7145291
6-amino-1-benzyl-3-methyl-5-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]pyrimidine-2,4-dione
CID 2467925
6-amino-3-methyl-5-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 4304150
6-amino-1-benzyl-5-[2-(dimethylamino)acetyl]-3-methylpyrimidine-2,4-dione
CID 2568067
3-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2689879
6-amino-1-benzyl-5-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione
CID 4554531
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 16540001
6-amino-1-benzyl-3-methyl-5-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 3972754
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 55326335
sodium 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 23698351

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-3-methyl-5-[2-(4-methylquinolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-3-methyl-5-[2-(4-methylquinolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione (CID 4644691) is 6-amino-1-benzyl-3-methyl-5-[2-(4-methylquinolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-3-methyl-5-[2-(4-methylquinolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-3-methyl-5-[2-(4-methylquinolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione is Cc1cc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)nc2ccccc12.
What is the InChIKey of 6-amino-1-benzyl-3-methyl-5-[2-(4-methylquinolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione?
The InChIKey is BBSGXDFAIKXDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-15-12-20(26-18-11-7-6-10-17(15)18)32-14-19(29)21-22(25)28(24(31)27(2)23(21)30)13-16-8-4-3-5-9-16/h3-12H,13-14,25H2,1-2H3.
What are the key properties of 6-amino-1-benzyl-3-methyl-5-[2-(4-methylquinolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione?
6-amino-1-benzyl-3-methyl-5-[2-(4-methylquinolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione has a molecular weight of 446.53 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-3-methyl-5-[2-(4-methylquinolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 4644691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).