1-[4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C18H20FN3O3S — CID 123707101

IUPAC1-[4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cc1nc(-c2ccc(F)cc2)c(C=CC=O)c(C(C)C)n1
InChIInChI=1S/C18H20FN3O3S/c1-12(2)17-15(5-4-10-23)18(13-6-8-14(19)9-7-13)22-16(21-17)11-26(24,25)20-3/h4-10,12,20H,11H2,1-3H3
InChIKeyOLPMLQNDGQVRIC-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.67
Rot. Bonds7

About 1-[4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

1-[4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 123707101) has the molecular formula C18H20FN3O3S and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID123707101
Molecular FormulaC18H20FN3O3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name1-[4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cc1nc(-c2ccc(F)cc2)c(C=CC=O)c(C(C)C)n1
InChIInChI=1S/C18H20FN3O3S/c1-12(2)17-15(5-4-10-23)18(13-6-8-14(19)9-7-13)22-16(21-17)11-26(24,25)20-3/h4-10,12,20H,11H2,1-3H3
InChIKeyOLPMLQNDGQVRIC-UHFFFAOYSA-N
XLogP2.67
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-enal
CID 54526258
(E)-3-[4-(4-fluorophenyl)-5-[(E)-3-oxoprop-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]prop-2-enal
CID 15924228
ethane;4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carbaldehyde
CID 143766010
3-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-2-propan-2-yl-3-pyridinyl]prop-2-enal
CID 54563451
(E)-3-[4-(4-fluorophenyl)-2,6-dimethylpyrimidin-5-yl]prop-2-enal
CID 14513888
2-chloro-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carbaldehyde
CID 141264247
methyl 4-(4-fluorophenyl)-6-propan-2-yl-2-(sulfanylmethyl)pyrimidine-5-carboxylate
CID 141456297
(E)-3-[5-(4-fluorophenyl)-2-oxo-7-propan-2-yl-1,4-dihydropyrido[2,3-d][1,3]oxazin-6-yl]prop-2-enal
CID 15018295
methyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate
CID 68545130
N-[4-(4-fluorophenyl)-5-[(E)-5-methyl-3-oxohex-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 173484722
N-[4-(4-fluorophenyl)-5-[(E,3S)-3-hydroxypent-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 59823181
N'-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N'-methylmethanedisulfonamide
CID 143348054

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of 1-[4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 123707101) is 1-[4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-[4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is CNS(=O)(=O)Cc1nc(-c2ccc(F)cc2)c(C=CC=O)c(C(C)C)n1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is OLPMLQNDGQVRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S/c1-12(2)17-15(5-4-10-23)18(13-6-8-14(19)9-7-13)22-16(21-17)11-26(24,25)20-3/h4-10,12,20H,11H2,1-3H3.
What are the key properties of 1-[4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
1-[4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 377.44 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 123707101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).