4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide

C22H20ClFN4OS — CID 42754315

IUPAC4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide
SMILESO=C(Nc1ccccc1F)c1ccc(CSc2nc(Cl)cc(N3CCCC3)n2)cc1
InChIInChI=1S/C22H20ClFN4OS/c23-19-13-20(28-11-3-4-12-28)27-22(26-19)30-14-15-7-9-16(10-8-15)21(29)25-18-6-2-1-5-17(18)24/h1-2,5-10,13H,3-4,11-12,14H2,(H,25,29)
InChIKeyKXYISQBPRBGRQN-UHFFFAOYSA-N
MW442.95 g/mol
LogP5.41
Rot. Bonds6

About 4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide

4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide (PubChem CID 42754315) has the molecular formula C22H20ClFN4OS and a molecular weight of 442.95 g/mol. Its IUPAC name is 4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide
PubChem CID42754315
Molecular FormulaC22H20ClFN4OS
Molecular Weight442.95 g/mol
Exact Mass442.10
IUPAC Name4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide
SMILESO=C(Nc1ccccc1F)c1ccc(CSc2nc(Cl)cc(N3CCCC3)n2)cc1
InChIInChI=1S/C22H20ClFN4OS/c23-19-13-20(28-11-3-4-12-28)27-22(26-19)30-14-15-7-9-16(10-8-15)21(29)25-18-6-2-1-5-17(18)24/h1-2,5-10,13H,3-4,11-12,14H2,(H,25,29)
InChIKeyKXYISQBPRBGRQN-UHFFFAOYSA-N
XLogP5.41
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.95
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxybenzamide
CID 4039308
4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide
CID 3933447
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 42766290
4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 3902398
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide
CID 3901694
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide
CID 5136889
3-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 5216562
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butylbenzamide
CID 42766288
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
CID 4313402
N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42754398
4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 5165727
4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
CID 42754337

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide?
The IUPAC name of 4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide (CID 42754315) is 4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide.
What is the SMILES notation for 4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide?
The canonical SMILES for 4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide is O=C(Nc1ccccc1F)c1ccc(CSc2nc(Cl)cc(N3CCCC3)n2)cc1.
What is the InChIKey of 4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide?
The InChIKey is KXYISQBPRBGRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4OS/c23-19-13-20(28-11-3-4-12-28)27-22(26-19)30-14-15-7-9-16(10-8-15)21(29)25-18-6-2-1-5-17(18)24/h1-2,5-10,13H,3-4,11-12,14H2,(H,25,29).
What are the key properties of 4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide?
4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide has a molecular weight of 442.95 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide is sourced from PubChem (CID 42754315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).