N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-fluorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide

C20H27FN4O4S — CID 26183585

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-fluorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide
SMILESCOCCCN(C(=O)CSc1ccccc1F)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H27FN4O4S/c1-13(2)11-25-18(22)17(19(27)23-20(25)28)24(9-6-10-29-3)16(26)12-30-15-8-5-4-7-14(15)21/h4-5,7-8,13H,6,9-12,22H2,1-3H3,(H,23,27,28)
InChIKeyZZAPENOCOXNOHS-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.08
Rot. Bonds10

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-fluorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-fluorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide (PubChem CID 26183585) has the molecular formula C20H27FN4O4S and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-fluorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-fluorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide
PubChem CID26183585
Molecular FormulaC20H27FN4O4S
Molecular Weight438.53 g/mol
Exact Mass438.17
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-fluorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide
SMILESCOCCCN(C(=O)CSc1ccccc1F)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H27FN4O4S/c1-13(2)11-25-18(22)17(19(27)23-20(25)28)24(9-6-10-29-3)16(26)12-30-15-8-5-4-7-14(15)21/h4-5,7-8,13H,6,9-12,22H2,1-3H3,(H,23,27,28)
InChIKeyZZAPENOCOXNOHS-UHFFFAOYSA-N
XLogP2.08
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-methoxyethoxy)-N-(3-methoxypropyl)acetamide
CID 43037608
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 8840036
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-(2-nitrophenyl)acetamide
CID 43008125
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-methylpropanamide
CID 17480203
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 42916290
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,4-difluorophenyl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 27640793
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-tert-butylphenoxy)-N-(3-methoxypropyl)acetamide
CID 26183852
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-chlorophenyl)-N-(2-methoxyethyl)acetamide
CID 26211603
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2,6-dichlorophenoxy)-N-(2-methoxyethyl)acetamide
CID 24684728
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(3-fluorophenyl)-N-(2-methoxyethyl)propanamide
CID 86912912
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-chloro-6-fluorophenyl)-N-(3-methoxypropyl)acetamide
CID 4816291
(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)prop-2-enamide
CID 31524199

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-fluorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-fluorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide (CID 26183585) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-fluorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-fluorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-fluorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide is COCCCN(C(=O)CSc1ccccc1F)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-fluorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide?
The InChIKey is ZZAPENOCOXNOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O4S/c1-13(2)11-25-18(22)17(19(27)23-20(25)28)24(9-6-10-29-3)16(26)12-30-15-8-5-4-7-14(15)21/h4-5,7-8,13H,6,9-12,22H2,1-3H3,(H,23,27,28).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-fluorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-fluorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide has a molecular weight of 438.53 g/mol, XLogP of 2.08, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-fluorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 26183585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).