3-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide

C21H20ClN3O4 — CID 121027104

IUPAC3-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c[nH]c(=O)n(Cc3ccccc3Cl)c2=O)cc1
InChIInChI=1S/C21H20ClN3O4/c1-29-16-8-6-14(7-9-16)10-11-23-19(26)17-12-24-21(28)25(20(17)27)13-15-4-2-3-5-18(15)22/h2-9,12H,10-11,13H2,1H3,(H,23,26)(H,24,28)
InChIKeyHYPRXVFEDQKHKY-UHFFFAOYSA-N
MW413.86 g/mol
LogP2.22
Rot. Bonds7

About 3-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide

3-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 121027104) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID121027104
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name3-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c[nH]c(=O)n(Cc3ccccc3Cl)c2=O)cc1
InChIInChI=1S/C21H20ClN3O4/c1-29-16-8-6-14(7-9-16)10-11-23-19(26)17-12-24-21(28)25(20(17)27)13-15-4-2-3-5-18(15)22/h2-9,12H,10-11,13H2,1H3,(H,23,26)(H,24,28)
InChIKeyHYPRXVFEDQKHKY-UHFFFAOYSA-N
XLogP2.22
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 121027104) is 3-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide is COc1ccc(CCNC(=O)c2c[nH]c(=O)n(Cc3ccccc3Cl)c2=O)cc1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is HYPRXVFEDQKHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-29-16-8-6-14(7-9-16)10-11-23-19(26)17-12-24-21(28)25(20(17)27)13-15-4-2-3-5-18(15)22/h2-9,12H,10-11,13H2,1H3,(H,23,26)(H,24,28).
What are the key properties of 3-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
3-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 413.86 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121027104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).