N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide

C18H27N5O4S — CID 24686937

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide
SMILESCCCCn1c(N)c(N(CC)C(=O)CSCc2c(C)noc2C)c(=O)[nH]c1=O
InChIInChI=1S/C18H27N5O4S/c1-5-7-8-23-16(19)15(17(25)20-18(23)26)22(6-2)14(24)10-28-9-13-11(3)21-27-12(13)4/h5-10,19H2,1-4H3,(H,20,25,26)
InChIKeyLLBIYPPCZRVWLR-UHFFFAOYSA-N
MW409.51 g/mol
LogP1.81
Rot. Bonds9

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide (PubChem CID 24686937) has the molecular formula C18H27N5O4S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide
PubChem CID24686937
Molecular FormulaC18H27N5O4S
Molecular Weight409.51 g/mol
Exact Mass409.18
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide
SMILESCCCCn1c(N)c(N(CC)C(=O)CSCc2c(C)noc2C)c(=O)[nH]c1=O
InChIInChI=1S/C18H27N5O4S/c1-5-7-8-23-16(19)15(17(25)20-18(23)26)22(6-2)14(24)10-28-9-13-11(3)21-27-12(13)4/h5-10,19H2,1-4H3,(H,20,25,26)
InChIKeyLLBIYPPCZRVWLR-UHFFFAOYSA-N
XLogP1.81
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide (CID 24686937) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide is CCCCn1c(N)c(N(CC)C(=O)CSCc2c(C)noc2C)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide?
The InChIKey is LLBIYPPCZRVWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O4S/c1-5-7-8-23-16(19)15(17(25)20-18(23)26)22(6-2)14(24)10-28-9-13-11(3)21-27-12(13)4/h5-10,19H2,1-4H3,(H,20,25,26).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide has a molecular weight of 409.51 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide is sourced from PubChem (CID 24686937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).