N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluorophenyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide

C21H26FN5O4 — CID 43071709

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluorophenyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCCCn1c(N)c(N(CCC)C(=O)C2CC(c3cccc(F)c3)=NO2)c(=O)[nH]c1=O
InChIInChI=1S/C21H26FN5O4/c1-3-5-10-27-18(23)17(19(28)24-21(27)30)26(9-4-2)20(29)16-12-15(25-31-16)13-7-6-8-14(22)11-13/h6-8,11,16H,3-5,9-10,12,23H2,1-2H3,(H,24,28,30)
InChIKeyIFDQMWXLXITCQB-UHFFFAOYSA-N
MW431.47 g/mol
LogP1.99
Rot. Bonds8

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluorophenyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluorophenyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 43071709) has the molecular formula C21H26FN5O4 and a molecular weight of 431.47 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluorophenyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluorophenyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID43071709
Molecular FormulaC21H26FN5O4
Molecular Weight431.47 g/mol
Exact Mass431.20
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluorophenyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCCCn1c(N)c(N(CCC)C(=O)C2CC(c3cccc(F)c3)=NO2)c(=O)[nH]c1=O
InChIInChI=1S/C21H26FN5O4/c1-3-5-10-27-18(23)17(19(28)24-21(27)30)26(9-4-2)20(29)16-12-15(25-31-16)13-7-6-8-14(22)11-13/h6-8,11,16H,3-5,9-10,12,23H2,1-2H3,(H,24,28,30)
InChIKeyIFDQMWXLXITCQB-UHFFFAOYSA-N
XLogP1.99
TPSA122.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-N-propylpropanamide
CID 26262516
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(furan-2-carbonyl)-N-propylpiperidine-4-carboxamide
CID 16564138
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 42916303
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentyl-5-phenyl-1,2-oxazole-3-carboxamide
CID 55448114
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 42999728
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzylcyclobutanecarboxamide
CID 8914359
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentylcyclopentanecarboxamide
CID 8838842
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(3-fluorophenyl)acetamide
CID 18136953
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-5-oxo-N-pentyl-1-phenylpyrrolidine-3-carboxamide
CID 55611535
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 43038249
3-(3-fluorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51089120
(5S)-3-(3-fluorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 94658216

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluorophenyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluorophenyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 43071709) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluorophenyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluorophenyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluorophenyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide is CCCCn1c(N)c(N(CCC)C(=O)C2CC(c3cccc(F)c3)=NO2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluorophenyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is IFDQMWXLXITCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O4/c1-3-5-10-27-18(23)17(19(28)24-21(27)30)26(9-4-2)20(29)16-12-15(25-31-16)13-7-6-8-14(22)11-13/h6-8,11,16H,3-5,9-10,12,23H2,1-2H3,(H,24,28,30).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluorophenyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluorophenyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluorophenyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 43071709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).