6-[4-(3,4-dichlorophenyl)piperazin-4-ium-1-carbonyl]-1H-pyrimidine-2,4-dione

C15H15Cl2N4O3+ — CID 155925969

IUPAC6-[4-(3,4-dichlorophenyl)piperazin-4-ium-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESO=C(c1cc(=O)[nH]c(=O)[nH]1)N1CC[NH+](c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H14Cl2N4O3/c16-10-2-1-9(7-11(10)17)20-3-5-21(6-4-20)14(23)12-8-13(22)19-15(24)18-12/h1-2,7-8H,3-6H2,(H2,18,19,22,24)/p+1
InChIKeyXREZIAMDGRLMGZ-UHFFFAOYSA-O
MW370.22 g/mol
LogP0.04
Rot. Bonds2

About 6-[4-(3,4-dichlorophenyl)piperazin-4-ium-1-carbonyl]-1H-pyrimidine-2,4-dione

6-[4-(3,4-dichlorophenyl)piperazin-4-ium-1-carbonyl]-1H-pyrimidine-2,4-dione (PubChem CID 155925969) has the molecular formula C15H15Cl2N4O3+ and a molecular weight of 370.22 g/mol. Its IUPAC name is 6-[4-(3,4-dichlorophenyl)piperazin-4-ium-1-carbonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-(3,4-dichlorophenyl)piperazin-4-ium-1-carbonyl]-1H-pyrimidine-2,4-dione
PubChem CID155925969
Molecular FormulaC15H15Cl2N4O3+
Molecular Weight370.22 g/mol
Exact Mass369.05
IUPAC Name6-[4-(3,4-dichlorophenyl)piperazin-4-ium-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESO=C(c1cc(=O)[nH]c(=O)[nH]1)N1CC[NH+](c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H14Cl2N4O3/c16-10-2-1-9(7-11(10)17)20-3-5-21(6-4-20)14(23)12-8-13(22)19-15(24)18-12/h1-2,7-8H,3-6H2,(H2,18,19,22,24)/p+1
InChIKeyXREZIAMDGRLMGZ-UHFFFAOYSA-O
XLogP0.04
TPSA90.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,4-dichlorophenyl)piperazin-4-ium-1-carbonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[4-(3,4-dichlorophenyl)piperazin-4-ium-1-carbonyl]-1H-pyrimidine-2,4-dione (CID 155925969) is 6-[4-(3,4-dichlorophenyl)piperazin-4-ium-1-carbonyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-(3,4-dichlorophenyl)piperazin-4-ium-1-carbonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-(3,4-dichlorophenyl)piperazin-4-ium-1-carbonyl]-1H-pyrimidine-2,4-dione is O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CC[NH+](c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 6-[4-(3,4-dichlorophenyl)piperazin-4-ium-1-carbonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is XREZIAMDGRLMGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14Cl2N4O3/c16-10-2-1-9(7-11(10)17)20-3-5-21(6-4-20)14(23)12-8-13(22)19-15(24)18-12/h1-2,7-8H,3-6H2,(H2,18,19,22,24)/p+1.
What are the key properties of 6-[4-(3,4-dichlorophenyl)piperazin-4-ium-1-carbonyl]-1H-pyrimidine-2,4-dione?
6-[4-(3,4-dichlorophenyl)piperazin-4-ium-1-carbonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 370.22 g/mol, XLogP of 0.04, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,4-dichlorophenyl)piperazin-4-ium-1-carbonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 155925969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).