6-amino-1-benzyl-5-(4-methylpiperazin-4-ium-1-yl)pyrimidine-2,4-dione

C16H22N5O2+ — CID 2426288

IUPAC6-amino-1-benzyl-5-(4-methylpiperazin-4-ium-1-yl)pyrimidine-2,4-dione
SMILESC[NH+]1CCN(c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C16H21N5O2/c1-19-7-9-20(10-8-19)13-14(17)21(16(23)18-15(13)22)11-12-5-3-2-4-6-12/h2-6H,7-11,17H2,1H3,(H,18,22,23)/p+1
InChIKeyQFYYPSSEEMWLRC-UHFFFAOYSA-O
MW316.38 g/mol
LogP-1.50
Rot. Bonds3

About 6-amino-1-benzyl-5-(4-methylpiperazin-4-ium-1-yl)pyrimidine-2,4-dione

6-amino-1-benzyl-5-(4-methylpiperazin-4-ium-1-yl)pyrimidine-2,4-dione (PubChem CID 2426288) has the molecular formula C16H22N5O2+ and a molecular weight of 316.38 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-(4-methylpiperazin-4-ium-1-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-(4-methylpiperazin-4-ium-1-yl)pyrimidine-2,4-dione
PubChem CID2426288
Molecular FormulaC16H22N5O2+
Molecular Weight316.38 g/mol
Exact Mass316.18
IUPAC Name6-amino-1-benzyl-5-(4-methylpiperazin-4-ium-1-yl)pyrimidine-2,4-dione
SMILESC[NH+]1CCN(c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C16H21N5O2/c1-19-7-9-20(10-8-19)13-14(17)21(16(23)18-15(13)22)11-12-5-3-2-4-6-12/h2-6H,7-11,17H2,1H3,(H,18,22,23)/p+1
InChIKeyQFYYPSSEEMWLRC-UHFFFAOYSA-O
XLogP-1.50
TPSA88.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-amino-1-benzyl-5-(4-methylpiperazin-4-ium-1-yl)pyrimidine-2,4-dione with MolForge

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Related Compounds

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CID 6958477
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CID 2089000
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 52895782
6-amino-1-benzyl-5-(methylamino)pyrimidine-2,4-dione
CID 726225
6-amino-1-benzyl-5-[benzyl-(2-oxo-2-piperidin-1-ylethyl)amino]pyrimidine-2,4-dione
CID 34646419
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-ethyl-N-propylbutanamide
CID 9464677
6-amino-1-benzyl-5-[ethyl(3-phenylpropyl)amino]pyrimidine-2,4-dione
CID 16605848
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethylbenzenesulfonamide
CID 71463473
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2,4-dimethylbenzamide
CID 26176038
2-[4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 29166370
6-amino-1-benzyl-5-(benzylamino)pyrimidine-2,4-dione
CID 2344558
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-ethyl-N-methylbenzamide
CID 7998139

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-(4-methylpiperazin-4-ium-1-yl)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-(4-methylpiperazin-4-ium-1-yl)pyrimidine-2,4-dione (CID 2426288) is 6-amino-1-benzyl-5-(4-methylpiperazin-4-ium-1-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-(4-methylpiperazin-4-ium-1-yl)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-(4-methylpiperazin-4-ium-1-yl)pyrimidine-2,4-dione is C[NH+]1CCN(c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)CC1.
What is the InChIKey of 6-amino-1-benzyl-5-(4-methylpiperazin-4-ium-1-yl)pyrimidine-2,4-dione?
The InChIKey is QFYYPSSEEMWLRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21N5O2/c1-19-7-9-20(10-8-19)13-14(17)21(16(23)18-15(13)22)11-12-5-3-2-4-6-12/h2-6H,7-11,17H2,1H3,(H,18,22,23)/p+1.
What are the key properties of 6-amino-1-benzyl-5-(4-methylpiperazin-4-ium-1-yl)pyrimidine-2,4-dione?
6-amino-1-benzyl-5-(4-methylpiperazin-4-ium-1-yl)pyrimidine-2,4-dione has a molecular weight of 316.38 g/mol, XLogP of -1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-(4-methylpiperazin-4-ium-1-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 2426288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).