2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-hydroxy-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile

C21H17Cl2FN4O3 — CID 170272111

IUPAC2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-hydroxy-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCC(C)(O)Cc1c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c(=O)n1CC#N
InChIInChI=1S/C21H17Cl2FN4O3/c1-21(2,31)9-17-18(12-3-4-16(24)15(23)7-12)19(29)28(20(30)27(17)6-5-25)14-8-13(22)10-26-11-14/h3-4,7-8,10-11,31H,6,9H2,1-2H3
InChIKeySGXNVYAQNMWQDW-UHFFFAOYSA-N
MW463.30 g/mol
LogP3.34
Rot. Bonds5

About 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-hydroxy-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile

2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-hydroxy-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 170272111) has the molecular formula C21H17Cl2FN4O3 and a molecular weight of 463.30 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-hydroxy-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-hydroxy-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID170272111
Molecular FormulaC21H17Cl2FN4O3
Molecular Weight463.30 g/mol
Exact Mass462.07
IUPAC Name2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-hydroxy-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCC(C)(O)Cc1c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c(=O)n1CC#N
InChIInChI=1S/C21H17Cl2FN4O3/c1-21(2,31)9-17-18(12-3-4-16(24)15(23)7-12)19(29)28(20(30)27(17)6-5-25)14-8-13(22)10-26-11-14/h3-4,7-8,10-11,31H,6,9H2,1-2H3
InChIKeySGXNVYAQNMWQDW-UHFFFAOYSA-N
XLogP3.34
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.30
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-hydroxy-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-hydroxy-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 170272111) is 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-hydroxy-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-hydroxy-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-hydroxy-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is CC(C)(O)Cc1c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c(=O)n1CC#N.
What is the InChIKey of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-hydroxy-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is SGXNVYAQNMWQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN4O3/c1-21(2,31)9-17-18(12-3-4-16(24)15(23)7-12)19(29)28(20(30)27(17)6-5-25)14-8-13(22)10-26-11-14/h3-4,7-8,10-11,31H,6,9H2,1-2H3.
What are the key properties of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-hydroxy-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-hydroxy-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 463.30 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-hydroxy-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 170272111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).