N-benzyl-4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide

C32H34FN5OS — CID 46147046

IUPACN-benzyl-4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
SMILESCc1nc(SCc2ccc(C(=O)N(C)Cc3ccccc3)cc2)nc(N2CCN(c3ccccc3F)CC2)c1C
InChIInChI=1S/C32H34FN5OS/c1-23-24(2)34-32(35-30(23)38-19-17-37(18-20-38)29-12-8-7-11-28(29)33)40-22-26-13-15-27(16-14-26)31(39)36(3)21-25-9-5-4-6-10-25/h4-16H,17-22H2,1-3H3
InChIKeyAHMWKMNCHXSJGV-UHFFFAOYSA-N
MW555.72 g/mol
LogP6.12
Rot. Bonds8

About N-benzyl-4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide

N-benzyl-4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide (PubChem CID 46147046) has the molecular formula C32H34FN5OS and a molecular weight of 555.72 g/mol. Its IUPAC name is N-benzyl-4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
PubChem CID46147046
Molecular FormulaC32H34FN5OS
Molecular Weight555.72 g/mol
Exact Mass555.25
IUPAC NameN-benzyl-4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
SMILESCc1nc(SCc2ccc(C(=O)N(C)Cc3ccccc3)cc2)nc(N2CCN(c3ccccc3F)CC2)c1C
InChIInChI=1S/C32H34FN5OS/c1-23-24(2)34-32(35-30(23)38-19-17-37(18-20-38)29-12-8-7-11-28(29)33)40-22-26-13-15-27(16-14-26)31(39)36(3)21-25-9-5-4-6-10-25/h4-16H,17-22H2,1-3H3
InChIKeyAHMWKMNCHXSJGV-UHFFFAOYSA-N
XLogP6.12
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide
CID 42831441
1-[4-[3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 46147006
N-benzyl-4-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
CID 42824100
N-benzyl-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methylbenzamide
CID 46043371
N-(cyclopropylmethyl)-4-[[4-(4-ethylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42830987
4-[(4,5-dimethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(1-phenylethyl)benzamide
CID 42682085
N-benzyl-4-[[4-[benzyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
CID 42827441
3-[[4-(4-benzylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 46146823
N-benzyl-N-methyl-4-methylsulfanylbenzamide
CID 78791696
3-[[4,5-dimethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 42831033
N-benzyl-4-fluoro-N-methylbenzamide
CID 669229
4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 46147382

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide?
The IUPAC name of N-benzyl-4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide (CID 46147046) is N-benzyl-4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide.
What is the SMILES notation for N-benzyl-4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide?
The canonical SMILES for N-benzyl-4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide is Cc1nc(SCc2ccc(C(=O)N(C)Cc3ccccc3)cc2)nc(N2CCN(c3ccccc3F)CC2)c1C.
What is the InChIKey of N-benzyl-4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide?
The InChIKey is AHMWKMNCHXSJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5OS/c1-23-24(2)34-32(35-30(23)38-19-17-37(18-20-38)29-12-8-7-11-28(29)33)40-22-26-13-15-27(16-14-26)31(39)36(3)21-25-9-5-4-6-10-25/h4-16H,17-22H2,1-3H3.
What are the key properties of N-benzyl-4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide?
N-benzyl-4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide has a molecular weight of 555.72 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide is sourced from PubChem (CID 46147046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).