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

C23H20Cl2FN5O3 — CID 176510459

IUPAC2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCC(C)(O)C1CN(c2c(-c3ccc(F)c(Cl)c3)c(=O)n(-c3cncc(Cl)c3)c(=O)n2CC#N)C1
InChIInChI=1S/C23H20Cl2FN5O3/c1-23(2,34)14-11-29(12-14)20-19(13-3-4-18(26)17(25)7-13)21(32)31(22(33)30(20)6-5-27)16-8-15(24)9-28-10-16/h3-4,7-10,14,34H,6,11-12H2,1-2H3
InChIKeyASXPGAIUBHJWMY-UHFFFAOYSA-N
MW504.35 g/mol
LogP3.24
Rot. Bonds5

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

2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 176510459) has the molecular formula C23H20Cl2FN5O3 and a molecular weight of 504.35 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID176510459
Molecular FormulaC23H20Cl2FN5O3
Molecular Weight504.35 g/mol
Exact Mass503.09
IUPAC Name2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCC(C)(O)C1CN(c2c(-c3ccc(F)c(Cl)c3)c(=O)n(-c3cncc(Cl)c3)c(=O)n2CC#N)C1
InChIInChI=1S/C23H20Cl2FN5O3/c1-23(2,34)14-11-29(12-14)20-19(13-3-4-18(26)17(25)7-13)21(32)31(22(33)30(20)6-5-27)16-8-15(24)9-28-10-16/h3-4,7-10,14,34H,6,11-12H2,1-2H3
InChIKeyASXPGAIUBHJWMY-UHFFFAOYSA-N
XLogP3.24
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 176510459) is 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile is CC(C)(O)C1CN(c2c(-c3ccc(F)c(Cl)c3)c(=O)n(-c3cncc(Cl)c3)c(=O)n2CC#N)C1.
What is the InChIKey of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is ASXPGAIUBHJWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FN5O3/c1-23(2,34)14-11-29(12-14)20-19(13-3-4-18(26)17(25)7-13)21(32)31(22(33)30(20)6-5-27)16-8-15(24)9-28-10-16/h3-4,7-10,14,34H,6,11-12H2,1-2H3.
What are the key properties of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 504.35 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).