N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]butanamide

C22H23N3OS2 — CID 50940984

IUPACN-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]butanamide
SMILESCCCC(=O)Nc1cc(-c2ccc(SC)cc2)nc(-c2ccc(SC)cc2)n1
InChIInChI=1S/C22H23N3OS2/c1-4-5-21(26)24-20-14-19(15-6-10-17(27-2)11-7-15)23-22(25-20)16-8-12-18(28-3)13-9-16/h6-14H,4-5H2,1-3H3,(H,23,24,25,26)
InChIKeyRGTZTJMOXLTOOW-UHFFFAOYSA-N
MW409.58 g/mol
LogP5.99
Rot. Bonds7

About N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]butanamide

N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]butanamide (PubChem CID 50940984) has the molecular formula C22H23N3OS2 and a molecular weight of 409.58 g/mol. Its IUPAC name is N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]butanamide.

Molecular Properties

Compound NameN-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]butanamide
PubChem CID50940984
Molecular FormulaC22H23N3OS2
Molecular Weight409.58 g/mol
Exact Mass409.13
IUPAC NameN-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]butanamide
SMILESCCCC(=O)Nc1cc(-c2ccc(SC)cc2)nc(-c2ccc(SC)cc2)n1
InChIInChI=1S/C22H23N3OS2/c1-4-5-21(26)24-20-14-19(15-6-10-17(27-2)11-7-15)23-22(25-20)16-8-12-18(28-3)13-9-16/h6-14H,4-5H2,1-3H3,(H,23,24,25,26)
InChIKeyRGTZTJMOXLTOOW-UHFFFAOYSA-N
XLogP5.99
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.58
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]butanamide?
The IUPAC name of N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]butanamide (CID 50940984) is N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]butanamide.
What is the SMILES notation for N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]butanamide?
The canonical SMILES for N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]butanamide is CCCC(=O)Nc1cc(-c2ccc(SC)cc2)nc(-c2ccc(SC)cc2)n1.
What is the InChIKey of N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]butanamide?
The InChIKey is RGTZTJMOXLTOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS2/c1-4-5-21(26)24-20-14-19(15-6-10-17(27-2)11-7-15)23-22(25-20)16-8-12-18(28-3)13-9-16/h6-14H,4-5H2,1-3H3,(H,23,24,25,26).
What are the key properties of N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]butanamide?
N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]butanamide has a molecular weight of 409.58 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]butanamide is sourced from PubChem (CID 50940984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).