1-[4-(4-fluorophenyl)-2-[methyl(sulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]butan-2-one

C18H22FN3OS — CID 89232299

IUPAC1-[4-(4-fluorophenyl)-2-[methyl(sulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]butan-2-one
SMILESCCC(=O)Cc1c(-c2ccc(F)cc2)nc(N(C)S)nc1C(C)C
InChIInChI=1S/C18H22FN3OS/c1-5-14(23)10-15-16(11(2)3)20-18(22(4)24)21-17(15)12-6-8-13(19)9-7-12/h6-9,11,24H,5,10H2,1-4H3
InChIKeyMQIOVCODHUWXOI-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.21
Rot. Bonds6

About 1-[4-(4-fluorophenyl)-2-[methyl(sulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]butan-2-one

1-[4-(4-fluorophenyl)-2-[methyl(sulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]butan-2-one (PubChem CID 89232299) has the molecular formula C18H22FN3OS and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-2-[methyl(sulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]butan-2-one.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-2-[methyl(sulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]butan-2-one
PubChem CID89232299
Molecular FormulaC18H22FN3OS
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC Name1-[4-(4-fluorophenyl)-2-[methyl(sulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]butan-2-one
SMILESCCC(=O)Cc1c(-c2ccc(F)cc2)nc(N(C)S)nc1C(C)C
InChIInChI=1S/C18H22FN3OS/c1-5-14(23)10-15-16(11(2)3)20-18(22(4)24)21-17(15)12-6-8-13(19)9-7-12/h6-9,11,24H,5,10H2,1-4H3
InChIKeyMQIOVCODHUWXOI-UHFFFAOYSA-N
XLogP4.21
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-2-[methyl(sulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]butan-2-one?
The IUPAC name of 1-[4-(4-fluorophenyl)-2-[methyl(sulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]butan-2-one (CID 89232299) is 1-[4-(4-fluorophenyl)-2-[methyl(sulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]butan-2-one.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-2-[methyl(sulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]butan-2-one?
The canonical SMILES for 1-[4-(4-fluorophenyl)-2-[methyl(sulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]butan-2-one is CCC(=O)Cc1c(-c2ccc(F)cc2)nc(N(C)S)nc1C(C)C.
What is the InChIKey of 1-[4-(4-fluorophenyl)-2-[methyl(sulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]butan-2-one?
The InChIKey is MQIOVCODHUWXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3OS/c1-5-14(23)10-15-16(11(2)3)20-18(22(4)24)21-17(15)12-6-8-13(19)9-7-12/h6-9,11,24H,5,10H2,1-4H3.
What are the key properties of 1-[4-(4-fluorophenyl)-2-[methyl(sulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]butan-2-one?
1-[4-(4-fluorophenyl)-2-[methyl(sulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]butan-2-one has a molecular weight of 347.46 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-2-[methyl(sulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]butan-2-one is sourced from PubChem (CID 89232299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).