N-[5-(benzhydrylphosphanylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;hydrobromide

C29H32BrFN3O2PS — CID 173139161

IUPACN-[5-(benzhydrylphosphanylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;hydrobromide
SMILESBr.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CPC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31FN3O2PS.BrH/c1-20(2)26-25(19-36-28(22-11-7-5-8-12-22)23-13-9-6-10-14-23)27(21-15-17-24(30)18-16-21)32-29(31-26)33(3)37(4,34)35;/h5-18,20,28,36H,19H2,1-4H3;1H
InChIKeyMOOMKKFCWHFAHZ-UHFFFAOYSA-N
MW616.54 g/mol
LogP7.35
Rot. Bonds9

About N-[5-(benzhydrylphosphanylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;hydrobromide

N-[5-(benzhydrylphosphanylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;hydrobromide (PubChem CID 173139161) has the molecular formula C29H32BrFN3O2PS and a molecular weight of 616.54 g/mol. Its IUPAC name is N-[5-(benzhydrylphosphanylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;hydrobromide.

Molecular Properties

Compound NameN-[5-(benzhydrylphosphanylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;hydrobromide
PubChem CID173139161
Molecular FormulaC29H32BrFN3O2PS
Molecular Weight616.54 g/mol
Exact Mass615.11
IUPAC NameN-[5-(benzhydrylphosphanylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;hydrobromide
SMILESBr.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CPC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31FN3O2PS.BrH/c1-20(2)26-25(19-36-28(22-11-7-5-8-12-22)23-13-9-6-10-14-23)27(21-15-17-24(30)18-16-21)32-29(31-26)33(3)37(4,34)35;/h5-18,20,28,36H,19H2,1-4H3;1H
InChIKeyMOOMKKFCWHFAHZ-UHFFFAOYSA-N
XLogP7.35
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.54
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-fluorophenyl)-6-propan-2-yl-5-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]-N-methylmethanesulfonamide
CID 46178368
[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methylphosphonic acid
CID 67357301
acetic acid;N-[5-(diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 162308398
[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-tripropylphosphanium
CID 69110666
N-[4-(4-fluorophenyl)-5-(4-hydroxybut-3-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 89480634
tributyl-[[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium bromide
CID 66631992
N-[4-(4-fluorophenyl)-5-[[methoxy(methyl)phosphoryl]oxymethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 123640883
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-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfonylmethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 54575554
4-(4-fluorophenyl)-N-methyl-6-propan-2-yl-5-prop-2-enylpyrimidin-2-amine;N-[4-(4-fluorophenyl)-6-propan-2-yl-5-prop-2-enylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 157369073
(E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid
CID 58589629

Frequently Asked Questions

What is the IUPAC name of N-[5-(benzhydrylphosphanylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;hydrobromide?
The IUPAC name of N-[5-(benzhydrylphosphanylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;hydrobromide (CID 173139161) is N-[5-(benzhydrylphosphanylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;hydrobromide.
What is the SMILES notation for N-[5-(benzhydrylphosphanylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;hydrobromide?
The canonical SMILES for N-[5-(benzhydrylphosphanylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;hydrobromide is Br.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CPC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[5-(benzhydrylphosphanylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;hydrobromide?
The InChIKey is MOOMKKFCWHFAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN3O2PS.BrH/c1-20(2)26-25(19-36-28(22-11-7-5-8-12-22)23-13-9-6-10-14-23)27(21-15-17-24(30)18-16-21)32-29(31-26)33(3)37(4,34)35;/h5-18,20,28,36H,19H2,1-4H3;1H.
What are the key properties of N-[5-(benzhydrylphosphanylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;hydrobromide?
N-[5-(benzhydrylphosphanylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;hydrobromide has a molecular weight of 616.54 g/mol, XLogP of 7.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzhydrylphosphanylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;hydrobromide is sourced from PubChem (CID 173139161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).