2-(7-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C18H22N6O4S — CID 22581520

IUPAC2-(7-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCCCCc1nc(SCC(=O)Nc2cc(C)on2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C18H22N6O4S/c1-5-6-7-11-20-15-14(17(26)24(4)18(27)23(15)3)16(21-11)29-9-13(25)19-12-8-10(2)28-22-12/h8H,5-7,9H2,1-4H3,(H,19,22,25)
InChIKeyPTSFFYIXMPVWLC-UHFFFAOYSA-N
MW418.48 g/mol
LogP1.40
Rot. Bonds7

About 2-(7-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-(7-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 22581520) has the molecular formula C18H22N6O4S and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-(7-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-(7-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID22581520
Molecular FormulaC18H22N6O4S
Molecular Weight418.48 g/mol
Exact Mass418.14
IUPAC Name2-(7-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCCCCc1nc(SCC(=O)Nc2cc(C)on2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C18H22N6O4S/c1-5-6-7-11-20-15-14(17(26)24(4)18(27)23(15)3)16(21-11)29-9-13(25)19-12-8-10(2)28-22-12/h8H,5-7,9H2,1-4H3,(H,19,22,25)
InChIKeyPTSFFYIXMPVWLC-UHFFFAOYSA-N
XLogP1.40
TPSA124.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(7-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-(7-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 22581520) is 2-(7-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-(7-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-(7-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is CCCCc1nc(SCC(=O)Nc2cc(C)on2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of 2-(7-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is PTSFFYIXMPVWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4S/c1-5-6-7-11-20-15-14(17(26)24(4)18(27)23(15)3)16(21-11)29-9-13(25)19-12-8-10(2)28-22-12/h8H,5-7,9H2,1-4H3,(H,19,22,25).
What are the key properties of 2-(7-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-(7-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 418.48 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 22581520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).