N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide

C22H25FN4O4 — CID 86940693

IUPACN-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCn1c(=O)c2cc(C(=O)NC(COc3ccccc3F)C(C)(C)C)cnc2n(C)c1=O
InChIInChI=1S/C22H25FN4O4/c1-22(2,3)17(12-31-16-9-7-6-8-15(16)23)25-19(28)13-10-14-18(24-11-13)26(4)21(30)27(5)20(14)29/h6-11,17H,12H2,1-5H3,(H,25,28)
InChIKeyIIEIRWVNCZKOEJ-UHFFFAOYSA-N
MW428.46 g/mol
LogP1.99
Rot. Bonds5

About N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide

N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 86940693) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID86940693
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC NameN-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCn1c(=O)c2cc(C(=O)NC(COc3ccccc3F)C(C)(C)C)cnc2n(C)c1=O
InChIInChI=1S/C22H25FN4O4/c1-22(2,3)17(12-31-16-9-7-6-8-15(16)23)25-19(28)13-10-14-18(24-11-13)26(4)21(30)27(5)20(14)29/h6-11,17H,12H2,1-5H3,(H,25,28)
InChIKeyIIEIRWVNCZKOEJ-UHFFFAOYSA-N
XLogP1.99
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-2,4-dioxo-N-propan-2-ylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 46517834
N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 96526002
(2R)-2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid
CID 119369825
1,3-dimethyl-N-(2-methylbutan-2-yl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 86919548
N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-2H-triazole-4-carboxamide
CID 96527038
propan-2-yl 3-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-3-phenylpropanoate
CID 46552521
N-[cyclopropyl(phenyl)methyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 42939132
N-[2-(4-ethoxyphenoxy)phenyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 24673188
(2S)-2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpentanoic acid
CID 119361119
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-(2-oxo-1,3-oxazolidin-3-yl)benzamide
CID 86940735
1,3-dimethyl-2,4-dioxo-N-[1-oxo-1-(propylamino)propan-2-yl]pyrido[2,3-d]pyrimidine-6-carboxamide
CID 46552128
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-methoxythiophene-2-carboxamide
CID 86940750

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 86940693) is N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide is Cn1c(=O)c2cc(C(=O)NC(COc3ccccc3F)C(C)(C)C)cnc2n(C)c1=O.
What is the InChIKey of N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is IIEIRWVNCZKOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-22(2,3)17(12-31-16-9-7-6-8-15(16)23)25-19(28)13-10-14-18(24-11-13)26(4)21(30)27(5)20(14)29/h6-11,17H,12H2,1-5H3,(H,25,28).
What are the key properties of N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 428.46 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 86940693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).