2-[(5-chloro-2-methyl-6-oxo-1-propan-2-yl-2,5-dihydropyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile

C16H17ClFN3O2 — CID 91011591

IUPAC2-[(5-chloro-2-methyl-6-oxo-1-propan-2-yl-2,5-dihydropyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile
SMILESCC(C)N1C(=O)C(Cl)C(OCc2ccc(F)cc2C#N)=NC1C
InChIInChI=1S/C16H17ClFN3O2/c1-9(2)21-10(3)20-15(14(17)16(21)22)23-8-11-4-5-13(18)6-12(11)7-19/h4-6,9-10,14H,8H2,1-3H3
InChIKeyBCSDUJZSLBIMOP-UHFFFAOYSA-N
MW337.78 g/mol
LogP2.82
Rot. Bonds3

About 2-[(5-chloro-2-methyl-6-oxo-1-propan-2-yl-2,5-dihydropyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile

2-[(5-chloro-2-methyl-6-oxo-1-propan-2-yl-2,5-dihydropyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile (PubChem CID 91011591) has the molecular formula C16H17ClFN3O2 and a molecular weight of 337.78 g/mol. Its IUPAC name is 2-[(5-chloro-2-methyl-6-oxo-1-propan-2-yl-2,5-dihydropyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(5-chloro-2-methyl-6-oxo-1-propan-2-yl-2,5-dihydropyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile
PubChem CID91011591
Molecular FormulaC16H17ClFN3O2
Molecular Weight337.78 g/mol
Exact Mass337.10
IUPAC Name2-[(5-chloro-2-methyl-6-oxo-1-propan-2-yl-2,5-dihydropyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile
SMILESCC(C)N1C(=O)C(Cl)C(OCc2ccc(F)cc2C#N)=NC1C
InChIInChI=1S/C16H17ClFN3O2/c1-9(2)21-10(3)20-15(14(17)16(21)22)23-8-11-4-5-13(18)6-12(11)7-19/h4-6,9-10,14H,8H2,1-3H3
InChIKeyBCSDUJZSLBIMOP-UHFFFAOYSA-N
XLogP2.82
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methyl-6-oxo-1-propan-2-yl-2,5-dihydropyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile?
The IUPAC name of 2-[(5-chloro-2-methyl-6-oxo-1-propan-2-yl-2,5-dihydropyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile (CID 91011591) is 2-[(5-chloro-2-methyl-6-oxo-1-propan-2-yl-2,5-dihydropyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(5-chloro-2-methyl-6-oxo-1-propan-2-yl-2,5-dihydropyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(5-chloro-2-methyl-6-oxo-1-propan-2-yl-2,5-dihydropyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile is CC(C)N1C(=O)C(Cl)C(OCc2ccc(F)cc2C#N)=NC1C.
What is the InChIKey of 2-[(5-chloro-2-methyl-6-oxo-1-propan-2-yl-2,5-dihydropyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile?
The InChIKey is BCSDUJZSLBIMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O2/c1-9(2)21-10(3)20-15(14(17)16(21)22)23-8-11-4-5-13(18)6-12(11)7-19/h4-6,9-10,14H,8H2,1-3H3.
What are the key properties of 2-[(5-chloro-2-methyl-6-oxo-1-propan-2-yl-2,5-dihydropyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile?
2-[(5-chloro-2-methyl-6-oxo-1-propan-2-yl-2,5-dihydropyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile has a molecular weight of 337.78 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methyl-6-oxo-1-propan-2-yl-2,5-dihydropyrimidin-4-yl)oxymethyl]-5-fluorobenzonitrile is sourced from PubChem (CID 91011591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).