6-amino-1,3-dimethyl-5-[2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoyl]pyrimidine-2,4-dione

C22H21N5O3S — CID 42973447

IUPAC6-amino-1,3-dimethyl-5-[2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoyl]pyrimidine-2,4-dione
SMILESCC(Sc1nc2ccccc2n1-c1ccccc1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C22H21N5O3S/c1-13(18(28)17-19(23)25(2)22(30)26(3)20(17)29)31-21-24-15-11-7-8-12-16(15)27(21)14-9-5-4-6-10-14/h4-13H,23H2,1-3H3
InChIKeyNPTCTZYNLUODIL-UHFFFAOYSA-N
MW435.51 g/mol
LogP2.37
Rot. Bonds5

About 6-amino-1,3-dimethyl-5-[2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoyl]pyrimidine-2,4-dione

6-amino-1,3-dimethyl-5-[2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoyl]pyrimidine-2,4-dione (PubChem CID 42973447) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 6-amino-1,3-dimethyl-5-[2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1,3-dimethyl-5-[2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoyl]pyrimidine-2,4-dione
PubChem CID42973447
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name6-amino-1,3-dimethyl-5-[2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoyl]pyrimidine-2,4-dione
SMILESCC(Sc1nc2ccccc2n1-c1ccccc1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C22H21N5O3S/c1-13(18(28)17-19(23)25(2)22(30)26(3)20(17)29)31-21-24-15-11-7-8-12-16(15)27(21)14-9-5-4-6-10-14/h4-13H,23H2,1-3H3
InChIKeyNPTCTZYNLUODIL-UHFFFAOYSA-N
XLogP2.37
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-amino-1,3-dimethyl-5-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]pyrimidine-2,4-dione
CID 42973460
6-amino-5-[(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 40789429
6-amino-1,3-dimethyl-5-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]pyrimidine-2,4-dione
CID 42973814
6-amino-1,3-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrimidine-2,4-dione
CID 3922487
6-amino-1,3-dimethyl-5-[(2R)-2-pyrimidin-2-ylsulfanylpropanoyl]pyrimidine-2,4-dione
CID 40803849
6-amino-5-[(2R)-2-(4-fluorophenyl)sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 27171786
(2S)-N-(4-acetamidophenyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanamide
CID 41155155
N-(ethylcarbamoyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanamide
CID 4814960
6-amino-5-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 42975829
6-amino-5-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 29333904
6-amino-5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 42885228
6-amino-5-[2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 46815217

Frequently Asked Questions

What is the IUPAC name of 6-amino-1,3-dimethyl-5-[2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1,3-dimethyl-5-[2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoyl]pyrimidine-2,4-dione (CID 42973447) is 6-amino-1,3-dimethyl-5-[2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1,3-dimethyl-5-[2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1,3-dimethyl-5-[2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoyl]pyrimidine-2,4-dione is CC(Sc1nc2ccccc2n1-c1ccccc1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-1,3-dimethyl-5-[2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoyl]pyrimidine-2,4-dione?
The InChIKey is NPTCTZYNLUODIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-13(18(28)17-19(23)25(2)22(30)26(3)20(17)29)31-21-24-15-11-7-8-12-16(15)27(21)14-9-5-4-6-10-14/h4-13H,23H2,1-3H3.
What are the key properties of 6-amino-1,3-dimethyl-5-[2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoyl]pyrimidine-2,4-dione?
6-amino-1,3-dimethyl-5-[2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoyl]pyrimidine-2,4-dione has a molecular weight of 435.51 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,3-dimethyl-5-[2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoyl]pyrimidine-2,4-dione is sourced from PubChem (CID 42973447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).