2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]acetic acid;1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(5-hydroxy-2-oxopentyl)pyrimidine-2,4-dione

C47H48Cl2F2N6O10 — CID 161060182

IUPAC2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]acetic acid;1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(5-hydroxy-2-oxopentyl)pyrimidine-2,4-dione
SMILESCC(C)Oc1ccc(Nc2cc(=O)n(CC(=O)CCCO)c(=O)n2Cc2ccc(Cl)cc2)cc1F.CC(C)Oc1ccc(Nc2cc(=O)n(CC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C25H27ClFN3O5.C22H21ClFN3O5/c1-16(2)35-22-10-9-19(12-21(22)27)28-23-13-24(33)30(15-20(32)4-3-11-31)25(34)29(23)14-17-5-7-18(26)8-6-17;1-13(2)32-18-8-7-16(9-17(18)24)25-19-10-20(28)27(12-21(29)30)22(31)26(19)11-14-3-5-15(23)6-4-14/h5-10,12-13,16,28,31H,3-4,11,14-15H2,1-2H3;3-10,13,25H,11-12H2,1-2H3,(H,29,30)
InChIKeyUDHGCDPMXZAVBV-UHFFFAOYSA-N
MW965.83 g/mol
LogP7.19
Rot. Bonds19

About 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]acetic acid;1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(5-hydroxy-2-oxopentyl)pyrimidine-2,4-dione

2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]acetic acid;1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(5-hydroxy-2-oxopentyl)pyrimidine-2,4-dione (PubChem CID 161060182) has the molecular formula C47H48Cl2F2N6O10 and a molecular weight of 965.83 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]acetic acid;1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(5-hydroxy-2-oxopentyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]acetic acid;1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(5-hydroxy-2-oxopentyl)pyrimidine-2,4-dione
PubChem CID161060182
Molecular FormulaC47H48Cl2F2N6O10
Molecular Weight965.83 g/mol
Exact Mass964.28
IUPAC Name2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]acetic acid;1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(5-hydroxy-2-oxopentyl)pyrimidine-2,4-dione
SMILESCC(C)Oc1ccc(Nc2cc(=O)n(CC(=O)CCCO)c(=O)n2Cc2ccc(Cl)cc2)cc1F.CC(C)Oc1ccc(Nc2cc(=O)n(CC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C25H27ClFN3O5.C22H21ClFN3O5/c1-16(2)35-22-10-9-19(12-21(22)27)28-23-13-24(33)30(15-20(32)4-3-11-31)25(34)29(23)14-17-5-7-18(26)8-6-17;1-13(2)32-18-8-7-16(9-17(18)24)25-19-10-20(28)27(12-21(29)30)22(31)26(19)11-14-3-5-15(23)6-4-14/h5-10,12-13,16,28,31H,3-4,11,14-15H2,1-2H3;3-10,13,25H,11-12H2,1-2H3,(H,29,30)
InChIKeyUDHGCDPMXZAVBV-UHFFFAOYSA-N
XLogP7.19
TPSA205.12 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.83
LogP ≤ 57.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]acetic acid;1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(5-hydroxy-2-oxopentyl)pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]acetic acid;1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(5-hydroxy-2-oxopentyl)pyrimidine-2,4-dione?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]acetic acid;1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(5-hydroxy-2-oxopentyl)pyrimidine-2,4-dione (CID 161060182) is 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]acetic acid;1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(5-hydroxy-2-oxopentyl)pyrimidine-2,4-dione.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]acetic acid;1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(5-hydroxy-2-oxopentyl)pyrimidine-2,4-dione?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]acetic acid;1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(5-hydroxy-2-oxopentyl)pyrimidine-2,4-dione is CC(C)Oc1ccc(Nc2cc(=O)n(CC(=O)CCCO)c(=O)n2Cc2ccc(Cl)cc2)cc1F.CC(C)Oc1ccc(Nc2cc(=O)n(CC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]acetic acid;1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(5-hydroxy-2-oxopentyl)pyrimidine-2,4-dione?
The InChIKey is UDHGCDPMXZAVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O5.C22H21ClFN3O5/c1-16(2)35-22-10-9-19(12-21(22)27)28-23-13-24(33)30(15-20(32)4-3-11-31)25(34)29(23)14-17-5-7-18(26)8-6-17;1-13(2)32-18-8-7-16(9-17(18)24)25-19-10-20(28)27(12-21(29)30)22(31)26(19)11-14-3-5-15(23)6-4-14/h5-10,12-13,16,28,31H,3-4,11,14-15H2,1-2H3;3-10,13,25H,11-12H2,1-2H3,(H,29,30).
What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]acetic acid;1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(5-hydroxy-2-oxopentyl)pyrimidine-2,4-dione?
2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]acetic acid;1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(5-hydroxy-2-oxopentyl)pyrimidine-2,4-dione has a molecular weight of 965.83 g/mol, XLogP of 7.19, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxopyrimidin-1-yl]acetic acid;1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(5-hydroxy-2-oxopentyl)pyrimidine-2,4-dione is sourced from PubChem (CID 161060182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).