1-[(4-fluorophenyl)methyl]-3-methyl-6-piperazin-1-yl-1,3-diazinane-2,4-dione

C16H21FN4O2 — CID 166637444

IUPAC1-[(4-fluorophenyl)methyl]-3-methyl-6-piperazin-1-yl-1,3-diazinane-2,4-dione
SMILESCN1C(=O)CC(N2CCNCC2)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C16H21FN4O2/c1-19-15(22)10-14(20-8-6-18-7-9-20)21(16(19)23)11-12-2-4-13(17)5-3-12/h2-5,14,18H,6-11H2,1H3
InChIKeyLOPQQOCZKCEHNB-UHFFFAOYSA-N
MW320.37 g/mol
LogP0.84
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-3-methyl-6-piperazin-1-yl-1,3-diazinane-2,4-dione

1-[(4-fluorophenyl)methyl]-3-methyl-6-piperazin-1-yl-1,3-diazinane-2,4-dione (PubChem CID 166637444) has the molecular formula C16H21FN4O2 and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-methyl-6-piperazin-1-yl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-methyl-6-piperazin-1-yl-1,3-diazinane-2,4-dione
PubChem CID166637444
Molecular FormulaC16H21FN4O2
Molecular Weight320.37 g/mol
Exact Mass320.16
IUPAC Name1-[(4-fluorophenyl)methyl]-3-methyl-6-piperazin-1-yl-1,3-diazinane-2,4-dione
SMILESCN1C(=O)CC(N2CCNCC2)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C16H21FN4O2/c1-19-15(22)10-14(20-8-6-18-7-9-20)21(16(19)23)11-12-2-4-13(17)5-3-12/h2-5,14,18H,6-11H2,1H3
InChIKeyLOPQQOCZKCEHNB-UHFFFAOYSA-N
XLogP0.84
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-(tert-butylcarbamoyl)acetamide
CID 2496927
1-benzylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 268726
Barbituric acid, 1-benzyl-5,5-diallyl-
CID 48576
N-benzyl-3-(4-benzylpiperazin-1-yl)propanamide
CID 109018769
1-N-benzyl-3-N-(2-methylpropyl)piperidine-1,3-dicarboxamide
CID 3222825
2-[benzyl(methyl)amino]-N-(cyclohexylcarbamoyl)acetamide
CID 16308816
1-Benzyl-3-[6-(3-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)hexyl]-1,3-diazinane-2,4,6-trione
CID 2818390
6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-1-but-2-ynylpyrimidine-2,4-dione
CID 71731241
N-[(4-fluorophenyl)methyl]-7-hydroxy-6,8-dioxo-1,2,3,4-tetrahydropyrimido[1,2-c]pyrimidine-9-carboxamide
CID 129906986
1-benzyl-5-methyldihydropyrimidine-2,4(1H,3H)-dione
CID 237952
US10285989, Example 77
CID 145996158
US10285989, Example 106
CID 145996185

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methyl-6-piperazin-1-yl-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methyl-6-piperazin-1-yl-1,3-diazinane-2,4-dione (CID 166637444) is 1-[(4-fluorophenyl)methyl]-3-methyl-6-piperazin-1-yl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-methyl-6-piperazin-1-yl-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-methyl-6-piperazin-1-yl-1,3-diazinane-2,4-dione is CN1C(=O)CC(N2CCNCC2)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-methyl-6-piperazin-1-yl-1,3-diazinane-2,4-dione?
The InChIKey is LOPQQOCZKCEHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2/c1-19-15(22)10-14(20-8-6-18-7-9-20)21(16(19)23)11-12-2-4-13(17)5-3-12/h2-5,14,18H,6-11H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-methyl-6-piperazin-1-yl-1,3-diazinane-2,4-dione?
1-[(4-fluorophenyl)methyl]-3-methyl-6-piperazin-1-yl-1,3-diazinane-2,4-dione has a molecular weight of 320.37 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-methyl-6-piperazin-1-yl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 166637444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).