N,N-diethyl-4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-sulfonamide

C18H27N5O3S — CID 43039536

IUPACN,N-diethyl-4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(Cc2cc(=O)n3cccc(C)c3n2)CC1
InChIInChI=1S/C18H27N5O3S/c1-4-21(5-2)27(25,26)22-11-9-20(10-12-22)14-16-13-17(24)23-8-6-7-15(3)18(23)19-16/h6-8,13H,4-5,9-12,14H2,1-3H3
InChIKeyPTJXGHUPAKENJN-UHFFFAOYSA-N
MW393.51 g/mol
LogP0.71
Rot. Bonds6

About N,N-diethyl-4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-sulfonamide

N,N-diethyl-4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-sulfonamide (PubChem CID 43039536) has the molecular formula C18H27N5O3S and a molecular weight of 393.51 g/mol. Its IUPAC name is N,N-diethyl-4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-sulfonamide
PubChem CID43039536
Molecular FormulaC18H27N5O3S
Molecular Weight393.51 g/mol
Exact Mass393.18
IUPAC NameN,N-diethyl-4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(Cc2cc(=O)n3cccc(C)c3n2)CC1
InChIInChI=1S/C18H27N5O3S/c1-4-21(5-2)27(25,26)22-11-9-20(10-12-22)14-16-13-17(24)23-8-6-7-15(3)18(23)19-16/h6-8,13H,4-5,9-12,14H2,1-3H3
InChIKeyPTJXGHUPAKENJN-UHFFFAOYSA-N
XLogP0.71
TPSA78.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-sulfonamide?
The IUPAC name of N,N-diethyl-4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-sulfonamide (CID 43039536) is N,N-diethyl-4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-sulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-sulfonamide?
The canonical SMILES for N,N-diethyl-4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-sulfonamide is CCN(CC)S(=O)(=O)N1CCN(Cc2cc(=O)n3cccc(C)c3n2)CC1.
What is the InChIKey of N,N-diethyl-4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-sulfonamide?
The InChIKey is PTJXGHUPAKENJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3S/c1-4-21(5-2)27(25,26)22-11-9-20(10-12-22)14-16-13-17(24)23-8-6-7-15(3)18(23)19-16/h6-8,13H,4-5,9-12,14H2,1-3H3.
What are the key properties of N,N-diethyl-4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-sulfonamide?
N,N-diethyl-4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-sulfonamide has a molecular weight of 393.51 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-sulfonamide is sourced from PubChem (CID 43039536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).