N-benzyl-2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

C19H21N5O3S — CID 7110300

IUPACN-benzyl-2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCCc1nc(SCC(=O)NCc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C19H21N5O3S/c1-4-13-21-16-15(18(26)24(3)19(27)23(16)2)17(22-13)28-11-14(25)20-10-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H,20,25)
InChIKeyLLIFFYOBOMADLZ-UHFFFAOYSA-N
MW399.48 g/mol
LogP1.00
Rot. Bonds6

About N-benzyl-2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

N-benzyl-2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (PubChem CID 7110300) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is N-benzyl-2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
PubChem CID7110300
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC NameN-benzyl-2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCCc1nc(SCC(=O)NCc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C19H21N5O3S/c1-4-13-21-16-15(18(26)24(3)19(27)23(16)2)17(22-13)28-11-14(25)20-10-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H,20,25)
InChIKeyLLIFFYOBOMADLZ-UHFFFAOYSA-N
XLogP1.00
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The IUPAC name of N-benzyl-2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (CID 7110300) is N-benzyl-2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The canonical SMILES for N-benzyl-2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is CCc1nc(SCC(=O)NCc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of N-benzyl-2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The InChIKey is LLIFFYOBOMADLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-4-13-21-16-15(18(26)24(3)19(27)23(16)2)17(22-13)28-11-14(25)20-10-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H,20,25).
What are the key properties of N-benzyl-2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
N-benzyl-2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide has a molecular weight of 399.48 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is sourced from PubChem (CID 7110300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).