1-[(4-chlorophenyl)methyl]-6-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[2-methyl-3-oxo-3-(sulfinoamino)propyl]-2,4-dioxopyrimidine

C26H23ClFN5O6S — CID 172524181

IUPAC1-[(4-chlorophenyl)methyl]-6-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[2-methyl-3-oxo-3-(sulfinoamino)propyl]-2,4-dioxopyrimidine
SMILESCC(Cn1c(=O)cc(Nc2ccc(Oc3ncccc3F)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)NS(=O)O
InChIInChI=1S/C26H23ClFN5O6S/c1-16(24(35)31-40(37)38)14-33-23(34)13-22(32(26(33)36)15-17-4-6-18(27)7-5-17)30-19-8-10-20(11-9-19)39-25-21(28)3-2-12-29-25/h2-13,16,30H,14-15H2,1H3,(H,31,35)(H,37,38)
InChIKeyKLCXITWNTRYORC-UHFFFAOYSA-N
MW588.02 g/mol
LogP3.67
Rot. Bonds10

About 1-[(4-chlorophenyl)methyl]-6-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[2-methyl-3-oxo-3-(sulfinoamino)propyl]-2,4-dioxopyrimidine

1-[(4-chlorophenyl)methyl]-6-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[2-methyl-3-oxo-3-(sulfinoamino)propyl]-2,4-dioxopyrimidine (PubChem CID 172524181) has the molecular formula C26H23ClFN5O6S and a molecular weight of 588.02 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[2-methyl-3-oxo-3-(sulfinoamino)propyl]-2,4-dioxopyrimidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[2-methyl-3-oxo-3-(sulfinoamino)propyl]-2,4-dioxopyrimidine
PubChem CID172524181
Molecular FormulaC26H23ClFN5O6S
Molecular Weight588.02 g/mol
Exact Mass587.10
IUPAC Name1-[(4-chlorophenyl)methyl]-6-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[2-methyl-3-oxo-3-(sulfinoamino)propyl]-2,4-dioxopyrimidine
SMILESCC(Cn1c(=O)cc(Nc2ccc(Oc3ncccc3F)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)NS(=O)O
InChIInChI=1S/C26H23ClFN5O6S/c1-16(24(35)31-40(37)38)14-33-23(34)13-22(32(26(33)36)15-17-4-6-18(27)7-5-17)30-19-8-10-20(11-9-19)39-25-21(28)3-2-12-29-25/h2-13,16,30H,14-15H2,1H3,(H,31,35)(H,37,38)
InChIKeyKLCXITWNTRYORC-UHFFFAOYSA-N
XLogP3.67
TPSA144.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.02
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[2-methyl-3-oxo-3-(sulfinoamino)propyl]-2,4-dioxopyrimidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[2-methyl-3-oxo-3-(sulfinoamino)propyl]-2,4-dioxopyrimidine (CID 172524181) is 1-[(4-chlorophenyl)methyl]-6-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[2-methyl-3-oxo-3-(sulfinoamino)propyl]-2,4-dioxopyrimidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[2-methyl-3-oxo-3-(sulfinoamino)propyl]-2,4-dioxopyrimidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[2-methyl-3-oxo-3-(sulfinoamino)propyl]-2,4-dioxopyrimidine is CC(Cn1c(=O)cc(Nc2ccc(Oc3ncccc3F)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)NS(=O)O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[2-methyl-3-oxo-3-(sulfinoamino)propyl]-2,4-dioxopyrimidine?
The InChIKey is KLCXITWNTRYORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O6S/c1-16(24(35)31-40(37)38)14-33-23(34)13-22(32(26(33)36)15-17-4-6-18(27)7-5-17)30-19-8-10-20(11-9-19)39-25-21(28)3-2-12-29-25/h2-13,16,30H,14-15H2,1H3,(H,31,35)(H,37,38).
What are the key properties of 1-[(4-chlorophenyl)methyl]-6-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[2-methyl-3-oxo-3-(sulfinoamino)propyl]-2,4-dioxopyrimidine?
1-[(4-chlorophenyl)methyl]-6-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[2-methyl-3-oxo-3-(sulfinoamino)propyl]-2,4-dioxopyrimidine has a molecular weight of 588.02 g/mol, XLogP of 3.67, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-6-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[2-methyl-3-oxo-3-(sulfinoamino)propyl]-2,4-dioxopyrimidine is sourced from PubChem (CID 172524181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).