1,3,6-trimethyl-5-(2-phenyl-1,3-benzoxazol-5-yl)pyrimidine-2,4-dione

C20H17N3O3 — CID 56854430

IUPAC1,3,6-trimethyl-5-(2-phenyl-1,3-benzoxazol-5-yl)pyrimidine-2,4-dione
SMILESCc1c(-c2ccc3oc(-c4ccccc4)nc3c2)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C20H17N3O3/c1-12-17(19(24)23(3)20(25)22(12)2)14-9-10-16-15(11-14)21-18(26-16)13-7-5-4-6-8-13/h4-11H,1-3H3
InChIKeyPLJRKNROKKDVEP-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.87
Rot. Bonds2

About 1,3,6-trimethyl-5-(2-phenyl-1,3-benzoxazol-5-yl)pyrimidine-2,4-dione

1,3,6-trimethyl-5-(2-phenyl-1,3-benzoxazol-5-yl)pyrimidine-2,4-dione (PubChem CID 56854430) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 1,3,6-trimethyl-5-(2-phenyl-1,3-benzoxazol-5-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3,6-trimethyl-5-(2-phenyl-1,3-benzoxazol-5-yl)pyrimidine-2,4-dione
PubChem CID56854430
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name1,3,6-trimethyl-5-(2-phenyl-1,3-benzoxazol-5-yl)pyrimidine-2,4-dione
SMILESCc1c(-c2ccc3oc(-c4ccccc4)nc3c2)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C20H17N3O3/c1-12-17(19(24)23(3)20(25)22(12)2)14-9-10-16-15(11-14)21-18(26-16)13-7-5-4-6-8-13/h4-11H,1-3H3
InChIKeyPLJRKNROKKDVEP-UHFFFAOYSA-N
XLogP2.87
TPSA70.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 3933123
2-(3,5-dichlorophenyl)-5-phenyl-1,3-benzoxazole
CID 91678574
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
2-methyl-5-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 10266812
5-(2,2-dimethylpropyl)-2-phenyl-1,3-benzoxazole
CID 129228304
2-[4-(bromomethyl)phenyl]-5-phenyl-1,3-benzoxazole
CID 50850862
2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid
CID 58810936
5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-2-phenyl-1,3-benzoxazole
CID 144938043
N-phenyl-N-(4-phenylphenyl)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]-1,3-benzoxazol-5-amine
CID 153395125
6-methyl-2-phenyl-5-propan-2-yl-1,3-benzoxazole
CID 140904312
2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione
CID 168517470
N-(2-phenyl-1,3-benzoxazol-5-yl)methanesulfonamide
CID 155526717

Frequently Asked Questions

What is the IUPAC name of 1,3,6-trimethyl-5-(2-phenyl-1,3-benzoxazol-5-yl)pyrimidine-2,4-dione?
The IUPAC name of 1,3,6-trimethyl-5-(2-phenyl-1,3-benzoxazol-5-yl)pyrimidine-2,4-dione (CID 56854430) is 1,3,6-trimethyl-5-(2-phenyl-1,3-benzoxazol-5-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 1,3,6-trimethyl-5-(2-phenyl-1,3-benzoxazol-5-yl)pyrimidine-2,4-dione?
The canonical SMILES for 1,3,6-trimethyl-5-(2-phenyl-1,3-benzoxazol-5-yl)pyrimidine-2,4-dione is Cc1c(-c2ccc3oc(-c4ccccc4)nc3c2)c(=O)n(C)c(=O)n1C.
What is the InChIKey of 1,3,6-trimethyl-5-(2-phenyl-1,3-benzoxazol-5-yl)pyrimidine-2,4-dione?
The InChIKey is PLJRKNROKKDVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-12-17(19(24)23(3)20(25)22(12)2)14-9-10-16-15(11-14)21-18(26-16)13-7-5-4-6-8-13/h4-11H,1-3H3.
What are the key properties of 1,3,6-trimethyl-5-(2-phenyl-1,3-benzoxazol-5-yl)pyrimidine-2,4-dione?
1,3,6-trimethyl-5-(2-phenyl-1,3-benzoxazol-5-yl)pyrimidine-2,4-dione has a molecular weight of 347.37 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trimethyl-5-(2-phenyl-1,3-benzoxazol-5-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 56854430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).