2-[4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide

C22H20ClN3O5 — CID 91894927

IUPAC2-[4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CN2C(=O)NC(c3ccccc3Cl)C3=C2COC3=O)c1
InChIInChI=1S/C22H20ClN3O5/c1-30-14-6-4-5-13(9-14)10-24-18(27)11-26-17-12-31-21(28)19(17)20(25-22(26)29)15-7-2-3-8-16(15)23/h2-9,20H,10-12H2,1H3,(H,24,27)(H,25,29)
InChIKeyVKFUZUGEUYYCDM-UHFFFAOYSA-N
MW441.87 g/mol
LogP2.54
Rot. Bonds6

About 2-[4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide

2-[4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 91894927) has the molecular formula C22H20ClN3O5 and a molecular weight of 441.87 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID91894927
Molecular FormulaC22H20ClN3O5
Molecular Weight441.87 g/mol
Exact Mass441.11
IUPAC Name2-[4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CN2C(=O)NC(c3ccccc3Cl)C3=C2COC3=O)c1
InChIInChI=1S/C22H20ClN3O5/c1-30-14-6-4-5-13(9-14)10-24-18(27)11-26-17-12-31-21(28)19(17)20(25-22(26)29)15-7-2-3-8-16(15)23/h2-9,20H,10-12H2,1H3,(H,24,27)(H,25,29)
InChIKeyVKFUZUGEUYYCDM-UHFFFAOYSA-N
XLogP2.54
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide (CID 91894927) is 2-[4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)CN2C(=O)NC(c3ccccc3Cl)C3=C2COC3=O)c1.
What is the InChIKey of 2-[4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is VKFUZUGEUYYCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O5/c1-30-14-6-4-5-13(9-14)10-24-18(27)11-26-17-12-31-21(28)19(17)20(25-22(26)29)15-7-2-3-8-16(15)23/h2-9,20H,10-12H2,1H3,(H,24,27)(H,25,29).
What are the key properties of 2-[4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
2-[4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 441.87 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 91894927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).