3-[(2,3-dichlorophenyl)methyl]-5-ethyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-2,4-dione

C23H22Cl2N4O3 — CID 174818071

IUPAC3-[(2,3-dichlorophenyl)methyl]-5-ethyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-2,4-dione
SMILESCCc1cn(-c2ccc(N3CCCNC3=O)cc2)c(=O)n(Cc2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C23H22Cl2N4O3/c1-2-15-13-28(18-9-7-17(8-10-18)27-12-4-11-26-22(27)31)23(32)29(21(15)30)14-16-5-3-6-19(24)20(16)25/h3,5-10,13H,2,4,11-12,14H2,1H3,(H,26,31)
InChIKeyQHVJAMBIXNHZRL-UHFFFAOYSA-N
MW473.36 g/mol
LogP3.84
Rot. Bonds5

About 3-[(2,3-dichlorophenyl)methyl]-5-ethyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-2,4-dione

3-[(2,3-dichlorophenyl)methyl]-5-ethyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-2,4-dione (PubChem CID 174818071) has the molecular formula C23H22Cl2N4O3 and a molecular weight of 473.36 g/mol. Its IUPAC name is 3-[(2,3-dichlorophenyl)methyl]-5-ethyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2,3-dichlorophenyl)methyl]-5-ethyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-2,4-dione
PubChem CID174818071
Molecular FormulaC23H22Cl2N4O3
Molecular Weight473.36 g/mol
Exact Mass472.11
IUPAC Name3-[(2,3-dichlorophenyl)methyl]-5-ethyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-2,4-dione
SMILESCCc1cn(-c2ccc(N3CCCNC3=O)cc2)c(=O)n(Cc2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C23H22Cl2N4O3/c1-2-15-13-28(18-9-7-17(8-10-18)27-12-4-11-26-22(27)31)23(32)29(21(15)30)14-16-5-3-6-19(24)20(16)25/h3,5-10,13H,2,4,11-12,14H2,1H3,(H,26,31)
InChIKeyQHVJAMBIXNHZRL-UHFFFAOYSA-N
XLogP3.84
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dichlorophenyl)methyl]-5-ethyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-2,4-dione?
The IUPAC name of 3-[(2,3-dichlorophenyl)methyl]-5-ethyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-2,4-dione (CID 174818071) is 3-[(2,3-dichlorophenyl)methyl]-5-ethyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2,3-dichlorophenyl)methyl]-5-ethyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2,3-dichlorophenyl)methyl]-5-ethyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-2,4-dione is CCc1cn(-c2ccc(N3CCCNC3=O)cc2)c(=O)n(Cc2cccc(Cl)c2Cl)c1=O.
What is the InChIKey of 3-[(2,3-dichlorophenyl)methyl]-5-ethyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-2,4-dione?
The InChIKey is QHVJAMBIXNHZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O3/c1-2-15-13-28(18-9-7-17(8-10-18)27-12-4-11-26-22(27)31)23(32)29(21(15)30)14-16-5-3-6-19(24)20(16)25/h3,5-10,13H,2,4,11-12,14H2,1H3,(H,26,31).
What are the key properties of 3-[(2,3-dichlorophenyl)methyl]-5-ethyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-2,4-dione?
3-[(2,3-dichlorophenyl)methyl]-5-ethyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-2,4-dione has a molecular weight of 473.36 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dichlorophenyl)methyl]-5-ethyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 174818071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).