N-(3-chloro-4-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

C19H15ClFN3O4 — CID 3408331

IUPACN-(3-chloro-4-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCCOc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc(F)c(Cl)c3)c2=O)cc1
InChIInChI=1S/C19H15ClFN3O4/c1-2-28-13-6-4-12(5-7-13)24-18(26)14(10-22-19(24)27)17(25)23-11-3-8-16(21)15(20)9-11/h3-10H,2H2,1H3,(H,22,27)(H,23,25)
InChIKeyAFYDWRSIPMGBSH-UHFFFAOYSA-N
MW403.80 g/mol
LogP2.97
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

N-(3-chloro-4-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 3408331) has the molecular formula C19H15ClFN3O4 and a molecular weight of 403.80 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID3408331
Molecular FormulaC19H15ClFN3O4
Molecular Weight403.80 g/mol
Exact Mass403.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCCOc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc(F)c(Cl)c3)c2=O)cc1
InChIInChI=1S/C19H15ClFN3O4/c1-2-28-13-6-4-12(5-7-13)24-18(26)14(10-22-19(24)27)17(25)23-11-3-8-16(21)15(20)9-11/h3-10H,2H2,1H3,(H,22,27)(H,23,25)
InChIKeyAFYDWRSIPMGBSH-UHFFFAOYSA-N
XLogP2.97
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.80
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 3408331) is N-(3-chloro-4-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is CCOc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc(F)c(Cl)c3)c2=O)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is AFYDWRSIPMGBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O4/c1-2-28-13-6-4-12(5-7-13)24-18(26)14(10-22-19(24)27)17(25)23-11-3-8-16(21)15(20)9-11/h3-10H,2H2,1H3,(H,22,27)(H,23,25).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
N-(3-chloro-4-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 403.80 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-(4-ethoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 3408331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).