N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)sulfanylacetamide

C22H26N4O5S — CID 30996929

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)sulfanylacetamide
SMILESCCCCn1c(N)c(N(Cc2ccco2)C(=O)CSc2ccc(OC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H26N4O5S/c1-3-4-11-25-20(23)19(21(28)24-22(25)29)26(13-16-6-5-12-31-16)18(27)14-32-17-9-7-15(30-2)8-10-17/h5-10,12H,3-4,11,13-14,23H2,1-2H3,(H,24,28,29)
InChIKeyBTYZUSCSDIBSDV-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.85
Rot. Bonds10

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)sulfanylacetamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)sulfanylacetamide (PubChem CID 30996929) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)sulfanylacetamide
PubChem CID30996929
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)sulfanylacetamide
SMILESCCCCn1c(N)c(N(Cc2ccco2)C(=O)CSc2ccc(OC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H26N4O5S/c1-3-4-11-25-20(23)19(21(28)24-22(25)29)26(13-16-6-5-12-31-16)18(27)14-32-17-9-7-15(30-2)8-10-17/h5-10,12H,3-4,11,13-14,23H2,1-2H3,(H,24,28,29)
InChIKeyBTYZUSCSDIBSDV-UHFFFAOYSA-N
XLogP2.85
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-4-methoxybenzamide
CID 8917753
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)-2-(3-methoxyphenyl)acetamide
CID 26195962
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)-2,5-dimethoxybenzamide
CID 30846713
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-(2-methylphenyl)acetamide
CID 30846728
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-4-phenoxybenzamide
CID 26195852
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-cyclopentyl-N-(furan-2-ylmethyl)acetamide
CID 17403772
3-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(furan-2-ylmethyl)amino]-2-oxoethoxy]benzamide
CID 55985379
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
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)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)sulfanylacetamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)sulfanylacetamide (CID 30996929) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)sulfanylacetamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)sulfanylacetamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)sulfanylacetamide is CCCCn1c(N)c(N(Cc2ccco2)C(=O)CSc2ccc(OC)cc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)sulfanylacetamide?
The InChIKey is BTYZUSCSDIBSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-3-4-11-25-20(23)19(21(28)24-22(25)29)26(13-16-6-5-12-31-16)18(27)14-32-17-9-7-15(30-2)8-10-17/h5-10,12H,3-4,11,13-14,23H2,1-2H3,(H,24,28,29).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)sulfanylacetamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)sulfanylacetamide has a molecular weight of 458.54 g/mol, XLogP of 2.85, 10 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)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)sulfanylacetamide is sourced from PubChem (CID 30996929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).