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

C20H14Cl2FN3O4 — CID 99743780

IUPACN-(2-chloro-5-fluorophenyl)-2-[(4S)-4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
SMILESO=C(CN1C(=O)N[C@H](c2ccccc2Cl)C2=C1COC2=O)Nc1cc(F)ccc1Cl
InChIInChI=1S/C20H14Cl2FN3O4/c21-12-4-2-1-3-11(12)18-17-15(9-30-19(17)28)26(20(29)25-18)8-16(27)24-14-7-10(23)5-6-13(14)22/h1-7,18H,8-9H2,(H,24,27)(H,25,29)/t18-/m1/s1
InChIKeyZDHKEXCPAPUDHZ-GOSISDBHSA-N
MW450.25 g/mol
LogP3.65
Rot. Bonds4

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

N-(2-chloro-5-fluorophenyl)-2-[(4S)-4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide (PubChem CID 99743780) has the molecular formula C20H14Cl2FN3O4 and a molecular weight of 450.25 g/mol. Its IUPAC name is N-(2-chloro-5-fluorophenyl)-2-[(4S)-4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-fluorophenyl)-2-[(4S)-4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
PubChem CID99743780
Molecular FormulaC20H14Cl2FN3O4
Molecular Weight450.25 g/mol
Exact Mass449.03
IUPAC NameN-(2-chloro-5-fluorophenyl)-2-[(4S)-4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
SMILESO=C(CN1C(=O)N[C@H](c2ccccc2Cl)C2=C1COC2=O)Nc1cc(F)ccc1Cl
InChIInChI=1S/C20H14Cl2FN3O4/c21-12-4-2-1-3-11(12)18-17-15(9-30-19(17)28)26(20(29)25-18)8-16(27)24-14-7-10(23)5-6-13(14)22/h1-7,18H,8-9H2,(H,24,27)(H,25,29)/t18-/m1/s1
InChIKeyZDHKEXCPAPUDHZ-GOSISDBHSA-N
XLogP3.65
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.25
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4S)-4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide
CID 99743722
2-[(4S)-4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 99743720
N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 99743764
2-[(4R)-4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 99743733
N-(4-bromo-3-methylphenyl)-2-[(4R)-4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 99747873
N-(4-chloro-2-fluorophenyl)-2-[(4S)-4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 99743850
N-(2-chlorophenyl)-2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 53365667
N-(2-chlorophenyl)-2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 95394589
N-(4-chloro-2-fluorophenyl)-2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 91894859
N-(2-ethoxyphenyl)-2-[4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 91895010
2-[(4R)-4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 99743756
2-[(4R)-4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 99743767

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-fluorophenyl)-2-[(4S)-4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(2-chloro-5-fluorophenyl)-2-[(4S)-4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide (CID 99743780) is N-(2-chloro-5-fluorophenyl)-2-[(4S)-4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(2-chloro-5-fluorophenyl)-2-[(4S)-4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(2-chloro-5-fluorophenyl)-2-[(4S)-4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide is O=C(CN1C(=O)N[C@H](c2ccccc2Cl)C2=C1COC2=O)Nc1cc(F)ccc1Cl.
What is the InChIKey of N-(2-chloro-5-fluorophenyl)-2-[(4S)-4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
The InChIKey is ZDHKEXCPAPUDHZ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H14Cl2FN3O4/c21-12-4-2-1-3-11(12)18-17-15(9-30-19(17)28)26(20(29)25-18)8-16(27)24-14-7-10(23)5-6-13(14)22/h1-7,18H,8-9H2,(H,24,27)(H,25,29)/t18-/m1/s1.
What are the key properties of N-(2-chloro-5-fluorophenyl)-2-[(4S)-4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
N-(2-chloro-5-fluorophenyl)-2-[(4S)-4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide has a molecular weight of 450.25 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-fluorophenyl)-2-[(4S)-4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 99743780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).