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

C23H22ClN3O5 — CID 91894996

IUPACN-[(2-chlorophenyl)methyl]-2-[4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
SMILESCCOc1ccccc1C1NC(=O)N(CC(=O)NCc2ccccc2Cl)C2=C1C(=O)OC2
InChIInChI=1S/C23H22ClN3O5/c1-2-31-18-10-6-4-8-15(18)21-20-17(13-32-22(20)29)27(23(30)26-21)12-19(28)25-11-14-7-3-5-9-16(14)24/h3-10,21H,2,11-13H2,1H3,(H,25,28)(H,26,30)
InChIKeyVYSPHYDOXRYVAD-UHFFFAOYSA-N
MW455.90 g/mol
LogP2.93
Rot. Bonds7

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

N-[(2-chlorophenyl)methyl]-2-[4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide (PubChem CID 91894996) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
PubChem CID91894996
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
SMILESCCOc1ccccc1C1NC(=O)N(CC(=O)NCc2ccccc2Cl)C2=C1C(=O)OC2
InChIInChI=1S/C23H22ClN3O5/c1-2-31-18-10-6-4-8-15(18)21-20-17(13-32-22(20)29)27(23(30)26-21)12-19(28)25-11-14-7-3-5-9-16(14)24/h3-10,21H,2,11-13H2,1H3,(H,25,28)(H,26,30)
InChIKeyVYSPHYDOXRYVAD-UHFFFAOYSA-N
XLogP2.93
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide (CID 91894996) is N-[(2-chlorophenyl)methyl]-2-[4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide is CCOc1ccccc1C1NC(=O)N(CC(=O)NCc2ccccc2Cl)C2=C1C(=O)OC2.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
The InChIKey is VYSPHYDOXRYVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-2-31-18-10-6-4-8-15(18)21-20-17(13-32-22(20)29)27(23(30)26-21)12-19(28)25-11-14-7-3-5-9-16(14)24/h3-10,21H,2,11-13H2,1H3,(H,25,28)(H,26,30).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide has a molecular weight of 455.90 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 91894996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).