N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-(4-fluorophenyl)-N-(2-methylpropyl)thiophene-2-carboxamide

C23H27FN4O3S — CID 39769112

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-(4-fluorophenyl)-N-(2-methylpropyl)thiophene-2-carboxamide
SMILESCC(C)CN(C(=O)c1ccc(-c2ccc(F)cc2)s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C23H27FN4O3S/c1-13(2)11-27(19-20(25)28(12-14(3)4)23(31)26-21(19)29)22(30)18-10-9-17(32-18)15-5-7-16(24)8-6-15/h5-10,13-14H,11-12,25H2,1-4H3,(H,26,29,31)
InChIKeyRNTRVMUXCDBFKA-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.95
Rot. Bonds7

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-(4-fluorophenyl)-N-(2-methylpropyl)thiophene-2-carboxamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-(4-fluorophenyl)-N-(2-methylpropyl)thiophene-2-carboxamide (PubChem CID 39769112) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-(4-fluorophenyl)-N-(2-methylpropyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-(4-fluorophenyl)-N-(2-methylpropyl)thiophene-2-carboxamide
PubChem CID39769112
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-(4-fluorophenyl)-N-(2-methylpropyl)thiophene-2-carboxamide
SMILESCC(C)CN(C(=O)c1ccc(-c2ccc(F)cc2)s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C23H27FN4O3S/c1-13(2)11-27(19-20(25)28(12-14(3)4)23(31)26-21(19)29)22(30)18-10-9-17(32-18)15-5-7-16(24)8-6-15/h5-10,13-14H,11-12,25H2,1-4H3,(H,26,29,31)
InChIKeyRNTRVMUXCDBFKA-UHFFFAOYSA-N
XLogP3.95
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-5-(4-chlorophenyl)thiophene-2-carboxamide
CID 55340602
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzamide
CID 29299004
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-5-bromo-N-(2-methylpropyl)thiophene-2-carboxamide
CID 24686909
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-4-nitrobenzamide
CID 29298909
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-methyl-N-(2-methylpropyl)butanamide
CID 31288285
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-thiophen-2-ylacetamide
CID 29298893
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2,6-dimethyl-N-(2-methylpropyl)quinoline-4-carboxamide
CID 29242290
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 4791309
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2,5-difluoro-N-(2-methylpropyl)benzamide
CID 55376996
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)cyclopropanecarboxamide
CID 29298957
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 30137077
(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(5-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide
CID 31287122

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-(4-fluorophenyl)-N-(2-methylpropyl)thiophene-2-carboxamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-(4-fluorophenyl)-N-(2-methylpropyl)thiophene-2-carboxamide (CID 39769112) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-(4-fluorophenyl)-N-(2-methylpropyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-(4-fluorophenyl)-N-(2-methylpropyl)thiophene-2-carboxamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-(4-fluorophenyl)-N-(2-methylpropyl)thiophene-2-carboxamide is CC(C)CN(C(=O)c1ccc(-c2ccc(F)cc2)s1)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]-5-(4-fluorophenyl)-N-(2-methylpropyl)thiophene-2-carboxamide?
The InChIKey is RNTRVMUXCDBFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-13(2)11-27(19-20(25)28(12-14(3)4)23(31)26-21(19)29)22(30)18-10-9-17(32-18)15-5-7-16(24)8-6-15/h5-10,13-14H,11-12,25H2,1-4H3,(H,26,29,31).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-(4-fluorophenyl)-N-(2-methylpropyl)thiophene-2-carboxamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-(4-fluorophenyl)-N-(2-methylpropyl)thiophene-2-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-(4-fluorophenyl)-N-(2-methylpropyl)thiophene-2-carboxamide is sourced from PubChem (CID 39769112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).