2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-1-yl]acetonitrile

C21H13Cl2F4N5O2 — CID 176510460

IUPAC2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-1-yl]acetonitrile
SMILESN#CCn1c(N2CC(C(F)(F)F)C2)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c1=O
InChIInChI=1S/C21H13Cl2F4N5O2/c22-13-6-14(8-29-7-13)32-19(33)17(11-1-2-16(24)15(23)5-11)18(31(4-3-28)20(32)34)30-9-12(10-30)21(25,26)27/h1-2,5-8,12H,4,9-10H2
InChIKeyBBCMURQWDZKHRI-UHFFFAOYSA-N
MW514.27 g/mol
LogP4.03
Rot. Bonds4

About 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-1-yl]acetonitrile

2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-1-yl]acetonitrile (PubChem CID 176510460) has the molecular formula C21H13Cl2F4N5O2 and a molecular weight of 514.27 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-1-yl]acetonitrile
PubChem CID176510460
Molecular FormulaC21H13Cl2F4N5O2
Molecular Weight514.27 g/mol
Exact Mass513.04
IUPAC Name2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-1-yl]acetonitrile
SMILESN#CCn1c(N2CC(C(F)(F)F)C2)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c1=O
InChIInChI=1S/C21H13Cl2F4N5O2/c22-13-6-14(8-29-7-13)32-19(33)17(11-1-2-16(24)15(23)5-11)18(31(4-3-28)20(32)34)30-9-12(10-30)21(25,26)27/h1-2,5-8,12H,4,9-10H2
InChIKeyBBCMURQWDZKHRI-UHFFFAOYSA-N
XLogP4.03
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.27
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-1-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-1-yl]acetonitrile (CID 176510460) is 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-1-yl]acetonitrile is N#CCn1c(N2CC(C(F)(F)F)C2)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c1=O.
What is the InChIKey of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-1-yl]acetonitrile?
The InChIKey is BBCMURQWDZKHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F4N5O2/c22-13-6-14(8-29-7-13)32-19(33)17(11-1-2-16(24)15(23)5-11)18(31(4-3-28)20(32)34)30-9-12(10-30)21(25,26)27/h1-2,5-8,12H,4,9-10H2.
What are the key properties of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-1-yl]acetonitrile?
2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-1-yl]acetonitrile has a molecular weight of 514.27 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 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)-2,4-dioxo-6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).