4-[1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]-N,N-diethylpiperazine-1-sulfonamide

C17H30N6O5S — CID 42931653

IUPAC4-[1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]-N,N-diethylpiperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(C(C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)CC1
InChIInChI=1S/C17H30N6O5S/c1-6-22(7-2)29(27,28)23-10-8-21(9-11-23)12(3)14(24)13-15(18)19(4)17(26)20(5)16(13)25/h12H,6-11,18H2,1-5H3
InChIKeySTXPCQXFHJDDFP-UHFFFAOYSA-N
MW430.53 g/mol
LogP-1.56
Rot. Bonds7

About 4-[1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]-N,N-diethylpiperazine-1-sulfonamide

4-[1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]-N,N-diethylpiperazine-1-sulfonamide (PubChem CID 42931653) has the molecular formula C17H30N6O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-[1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]-N,N-diethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]-N,N-diethylpiperazine-1-sulfonamide
PubChem CID42931653
Molecular FormulaC17H30N6O5S
Molecular Weight430.53 g/mol
Exact Mass430.20
IUPAC Name4-[1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]-N,N-diethylpiperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(C(C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)CC1
InChIInChI=1S/C17H30N6O5S/c1-6-22(7-2)29(27,28)23-10-8-21(9-11-23)12(3)14(24)13-15(18)19(4)17(26)20(5)16(13)25/h12H,6-11,18H2,1-5H3
InChIKeySTXPCQXFHJDDFP-UHFFFAOYSA-N
XLogP-1.56
TPSA130.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 5-1.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]-N,N-diethylpiperazine-1-sulfonamide?
The IUPAC name of 4-[1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]-N,N-diethylpiperazine-1-sulfonamide (CID 42931653) is 4-[1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]-N,N-diethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]-N,N-diethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]-N,N-diethylpiperazine-1-sulfonamide is CCN(CC)S(=O)(=O)N1CCN(C(C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)CC1.
What is the InChIKey of 4-[1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]-N,N-diethylpiperazine-1-sulfonamide?
The InChIKey is STXPCQXFHJDDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O5S/c1-6-22(7-2)29(27,28)23-10-8-21(9-11-23)12(3)14(24)13-15(18)19(4)17(26)20(5)16(13)25/h12H,6-11,18H2,1-5H3.
What are the key properties of 4-[1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]-N,N-diethylpiperazine-1-sulfonamide?
4-[1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]-N,N-diethylpiperazine-1-sulfonamide has a molecular weight of 430.53 g/mol, XLogP of -1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]-N,N-diethylpiperazine-1-sulfonamide is sourced from PubChem (CID 42931653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).