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

C21H27N5O5S — CID 29441403

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCCCn1c(N)c(N(Cc2ccco2)C(=O)CSCc2c(C)noc2C)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N5O5S/c1-4-5-8-25-19(22)18(20(28)23-21(25)29)26(10-15-7-6-9-30-15)17(27)12-32-11-16-13(2)24-31-14(16)3/h6-7,9H,4-5,8,10-12,22H2,1-3H3,(H,23,28,29)
InChIKeyKNCUPMWIHYPYOZ-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.58
Rot. Bonds10

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

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 29441403) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 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-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID29441403
Molecular FormulaC21H27N5O5S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCCCn1c(N)c(N(Cc2ccco2)C(=O)CSCc2c(C)noc2C)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N5O5S/c1-4-5-8-25-19(22)18(20(28)23-21(25)29)26(10-15-7-6-9-30-15)17(27)12-32-11-16-13(2)24-31-14(16)3/h6-7,9H,4-5,8,10-12,22H2,1-3H3,(H,23,28,29)
InChIKeyKNCUPMWIHYPYOZ-UHFFFAOYSA-N
XLogP2.58
TPSA140.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-butylsulfanyl-N-(furan-2-ylmethyl)acetamide
CID 30842008
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 26195712
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2-(2-methylphenyl)acetamide
CID 30846728
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)furan-2-carboxamide
CID 26195847
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 30996929
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,5-dimethylpyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide
CID 30659791
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-cyclopentyl-N-(furan-2-ylmethyl)acetamide
CID 17403772
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide
CID 26195819
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 33175445
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-5-methylpyrazine-2-carboxamide
CID 26195903
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 40942446
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,3-dichlorophenyl)-N-(furan-2-ylmethyl)propanamide
CID 38908007

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-(furan-2-ylmethyl)acetamide?
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-(furan-2-ylmethyl)acetamide (CID 29441403) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(furan-2-ylmethyl)acetamide.
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-(furan-2-ylmethyl)acetamide?
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-(furan-2-ylmethyl)acetamide is CCCCn1c(N)c(N(Cc2ccco2)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-(furan-2-ylmethyl)acetamide?
The InChIKey is KNCUPMWIHYPYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5S/c1-4-5-8-25-19(22)18(20(28)23-21(25)29)26(10-15-7-6-9-30-15)17(27)12-32-11-16-13(2)24-31-14(16)3/h6-7,9H,4-5,8,10-12,22H2,1-3H3,(H,23,28,29).
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-(furan-2-ylmethyl)acetamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 461.54 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 29441403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).