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

C21H21N3OS2 — CID 50940921

IUPACN-[4,6-bis(4-methylsulfanylphenyl)pyrimidin-2-yl]propanamide
SMILESCCC(=O)Nc1nc(-c2ccc(SC)cc2)cc(-c2ccc(SC)cc2)n1
InChIInChI=1S/C21H21N3OS2/c1-4-20(25)24-21-22-18(14-5-9-16(26-2)10-6-14)13-19(23-21)15-7-11-17(27-3)12-8-15/h5-13H,4H2,1-3H3,(H,22,23,24,25)
InChIKeyKKQVPFPECHQEJX-UHFFFAOYSA-N
MW395.55 g/mol
LogP5.60
Rot. Bonds6

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

N-[4,6-bis(4-methylsulfanylphenyl)pyrimidin-2-yl]propanamide (PubChem CID 50940921) has the molecular formula C21H21N3OS2 and a molecular weight of 395.55 g/mol. Its IUPAC name is N-[4,6-bis(4-methylsulfanylphenyl)pyrimidin-2-yl]propanamide.

Molecular Properties

Compound NameN-[4,6-bis(4-methylsulfanylphenyl)pyrimidin-2-yl]propanamide
PubChem CID50940921
Molecular FormulaC21H21N3OS2
Molecular Weight395.55 g/mol
Exact Mass395.11
IUPAC NameN-[4,6-bis(4-methylsulfanylphenyl)pyrimidin-2-yl]propanamide
SMILESCCC(=O)Nc1nc(-c2ccc(SC)cc2)cc(-c2ccc(SC)cc2)n1
InChIInChI=1S/C21H21N3OS2/c1-4-20(25)24-21-22-18(14-5-9-16(26-2)10-6-14)13-19(23-21)15-7-11-17(27-3)12-8-15/h5-13H,4H2,1-3H3,(H,22,23,24,25)
InChIKeyKKQVPFPECHQEJX-UHFFFAOYSA-N
XLogP5.60
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4,6-bis(4-methylsulfanylphenyl)pyrimidin-2-yl]propanamide?
The IUPAC name of N-[4,6-bis(4-methylsulfanylphenyl)pyrimidin-2-yl]propanamide (CID 50940921) is N-[4,6-bis(4-methylsulfanylphenyl)pyrimidin-2-yl]propanamide.
What is the SMILES notation for N-[4,6-bis(4-methylsulfanylphenyl)pyrimidin-2-yl]propanamide?
The canonical SMILES for N-[4,6-bis(4-methylsulfanylphenyl)pyrimidin-2-yl]propanamide is CCC(=O)Nc1nc(-c2ccc(SC)cc2)cc(-c2ccc(SC)cc2)n1.
What is the InChIKey of N-[4,6-bis(4-methylsulfanylphenyl)pyrimidin-2-yl]propanamide?
The InChIKey is KKQVPFPECHQEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS2/c1-4-20(25)24-21-22-18(14-5-9-16(26-2)10-6-14)13-19(23-21)15-7-11-17(27-3)12-8-15/h5-13H,4H2,1-3H3,(H,22,23,24,25).
What are the key properties of N-[4,6-bis(4-methylsulfanylphenyl)pyrimidin-2-yl]propanamide?
N-[4,6-bis(4-methylsulfanylphenyl)pyrimidin-2-yl]propanamide has a molecular weight of 395.55 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-bis(4-methylsulfanylphenyl)pyrimidin-2-yl]propanamide is sourced from PubChem (CID 50940921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).