2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-cyclohexyl-N-methylacetamide

C20H25ClN4OS — CID 50841279

IUPAC2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-cyclohexyl-N-methylacetamide
SMILESCN(C(=O)CSc1cc(NCc2ccc(Cl)cc2)ncn1)C1CCCCC1
InChIInChI=1S/C20H25ClN4OS/c1-25(17-5-3-2-4-6-17)20(26)13-27-19-11-18(23-14-24-19)22-12-15-7-9-16(21)10-8-15/h7-11,14,17H,2-6,12-13H2,1H3,(H,22,23,24)
InChIKeyIRHLIQAUFXSGJZ-UHFFFAOYSA-N
MW404.97 g/mol
LogP4.63
Rot. Bonds7

About 2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-cyclohexyl-N-methylacetamide

2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-cyclohexyl-N-methylacetamide (PubChem CID 50841279) has the molecular formula C20H25ClN4OS and a molecular weight of 404.97 g/mol. Its IUPAC name is 2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-cyclohexyl-N-methylacetamide.

Molecular Properties

Compound Name2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-cyclohexyl-N-methylacetamide
PubChem CID50841279
Molecular FormulaC20H25ClN4OS
Molecular Weight404.97 g/mol
Exact Mass404.14
IUPAC Name2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-cyclohexyl-N-methylacetamide
SMILESCN(C(=O)CSc1cc(NCc2ccc(Cl)cc2)ncn1)C1CCCCC1
InChIInChI=1S/C20H25ClN4OS/c1-25(17-5-3-2-4-6-17)20(26)13-27-19-11-18(23-14-24-19)22-12-15-7-9-16(21)10-8-15/h7-11,14,17H,2-6,12-13H2,1H3,(H,22,23,24)
InChIKeyIRHLIQAUFXSGJZ-UHFFFAOYSA-N
XLogP4.63
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.97
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-cyclohexyl-N-methylacetamide?
The IUPAC name of 2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-cyclohexyl-N-methylacetamide (CID 50841279) is 2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-cyclohexyl-N-methylacetamide.
What is the SMILES notation for 2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-cyclohexyl-N-methylacetamide?
The canonical SMILES for 2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-cyclohexyl-N-methylacetamide is CN(C(=O)CSc1cc(NCc2ccc(Cl)cc2)ncn1)C1CCCCC1.
What is the InChIKey of 2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-cyclohexyl-N-methylacetamide?
The InChIKey is IRHLIQAUFXSGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4OS/c1-25(17-5-3-2-4-6-17)20(26)13-27-19-11-18(23-14-24-19)22-12-15-7-9-16(21)10-8-15/h7-11,14,17H,2-6,12-13H2,1H3,(H,22,23,24).
What are the key properties of 2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-cyclohexyl-N-methylacetamide?
2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-cyclohexyl-N-methylacetamide has a molecular weight of 404.97 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-cyclohexyl-N-methylacetamide is sourced from PubChem (CID 50841279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).