N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide

C24H21FN4O4 — CID 95099108

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(-n2c(=O)n(C)c(=O)c3cc(C(=O)N[C@@H](C)c4ccc(F)cc4)cnc32)cc1
InChIInChI=1S/C24H21FN4O4/c1-14(15-4-6-17(25)7-5-15)27-22(30)16-12-20-21(26-13-16)29(24(32)28(2)23(20)31)18-8-10-19(33-3)11-9-18/h4-14H,1-3H3,(H,27,30)/t14-/m0/s1
InChIKeyUUYJUFYLMMZKPI-AWEZNQCLSA-N
MW448.45 g/mol
LogP2.72
Rot. Bonds5

About N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide

N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 95099108) has the molecular formula C24H21FN4O4 and a molecular weight of 448.45 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID95099108
Molecular FormulaC24H21FN4O4
Molecular Weight448.45 g/mol
Exact Mass448.15
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(-n2c(=O)n(C)c(=O)c3cc(C(=O)N[C@@H](C)c4ccc(F)cc4)cnc32)cc1
InChIInChI=1S/C24H21FN4O4/c1-14(15-4-6-17(25)7-5-15)27-22(30)16-12-20-21(26-13-16)29(24(32)28(2)23(20)31)18-8-10-19(33-3)11-9-18/h4-14H,1-3H3,(H,27,30)/t14-/m0/s1
InChIKeyUUYJUFYLMMZKPI-AWEZNQCLSA-N
XLogP2.72
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 95099108) is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide is COc1ccc(-n2c(=O)n(C)c(=O)c3cc(C(=O)N[C@@H](C)c4ccc(F)cc4)cnc32)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is UUYJUFYLMMZKPI-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H21FN4O4/c1-14(15-4-6-17(25)7-5-15)27-22(30)16-12-20-21(26-13-16)29(24(32)28(2)23(20)31)18-8-10-19(33-3)11-9-18/h4-14H,1-3H3,(H,27,30)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 448.45 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 95099108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).