N,N-diethyl-4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-sulfonamide

C16H27N5O5S — CID 41469771

IUPACN,N-diethyl-4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(C(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)CC1
InChIInChI=1S/C16H27N5O5S/c1-4-20(5-2)27(25,26)21-10-8-19(9-11-21)14(22)7-6-13-12(3)17-16(24)18-15(13)23/h4-11H2,1-3H3,(H2,17,18,23,24)
InChIKeyNWEZCVLYCBDAPP-UHFFFAOYSA-N
MW401.49 g/mol
LogP-0.96
Rot. Bonds7

About N,N-diethyl-4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-sulfonamide

N,N-diethyl-4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-sulfonamide (PubChem CID 41469771) has the molecular formula C16H27N5O5S and a molecular weight of 401.49 g/mol. Its IUPAC name is N,N-diethyl-4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-sulfonamide
PubChem CID41469771
Molecular FormulaC16H27N5O5S
Molecular Weight401.49 g/mol
Exact Mass401.17
IUPAC NameN,N-diethyl-4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(C(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)CC1
InChIInChI=1S/C16H27N5O5S/c1-4-20(5-2)27(25,26)21-10-8-19(9-11-21)14(22)7-6-13-12(3)17-16(24)18-15(13)23/h4-11H2,1-3H3,(H2,17,18,23,24)
InChIKeyNWEZCVLYCBDAPP-UHFFFAOYSA-N
XLogP-0.96
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-sulfonamide?
The IUPAC name of N,N-diethyl-4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-sulfonamide (CID 41469771) is N,N-diethyl-4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-sulfonamide.
What is the SMILES notation for N,N-diethyl-4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-sulfonamide?
The canonical SMILES for N,N-diethyl-4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-sulfonamide is CCN(CC)S(=O)(=O)N1CCN(C(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)CC1.
What is the InChIKey of N,N-diethyl-4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-sulfonamide?
The InChIKey is NWEZCVLYCBDAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O5S/c1-4-20(5-2)27(25,26)21-10-8-19(9-11-21)14(22)7-6-13-12(3)17-16(24)18-15(13)23/h4-11H2,1-3H3,(H2,17,18,23,24).
What are the key properties of N,N-diethyl-4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-sulfonamide?
N,N-diethyl-4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-sulfonamide has a molecular weight of 401.49 g/mol, XLogP of -0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoyl]piperazine-1-sulfonamide is sourced from PubChem (CID 41469771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).