5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one

C16H19FN2O3 — CID 86305101

IUPAC5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one
SMILESCOC(OC)c1c(-c2ccc(F)cc2)nc(=O)[nH]c1C(C)C
InChIInChI=1S/C16H19FN2O3/c1-9(2)13-12(15(21-3)22-4)14(19-16(20)18-13)10-5-7-11(17)8-6-10/h5-9,15H,1-4H3,(H,18,19,20)
InChIKeyHXHUXJONTSIMKR-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.99
Rot. Bonds5

About 5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one

5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one (PubChem CID 86305101) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is 5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one
PubChem CID86305101
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Name5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one
SMILESCOC(OC)c1c(-c2ccc(F)cc2)nc(=O)[nH]c1C(C)C
InChIInChI=1S/C16H19FN2O3/c1-9(2)13-12(15(21-3)22-4)14(19-16(20)18-13)10-5-7-11(17)8-6-10/h5-9,15H,1-4H3,(H,18,19,20)
InChIKeyHXHUXJONTSIMKR-UHFFFAOYSA-N
XLogP2.99
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one?
The IUPAC name of 5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one (CID 86305101) is 5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one.
What is the SMILES notation for 5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one?
The canonical SMILES for 5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one is COC(OC)c1c(-c2ccc(F)cc2)nc(=O)[nH]c1C(C)C.
What is the InChIKey of 5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one?
The InChIKey is HXHUXJONTSIMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-9(2)13-12(15(21-3)22-4)14(19-16(20)18-13)10-5-7-11(17)8-6-10/h5-9,15H,1-4H3,(H,18,19,20).
What are the key properties of 5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one?
5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one has a molecular weight of 306.34 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one is sourced from PubChem (CID 86305101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).