N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide

C16H19N3OS — CID 2392581

IUPACN-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide
SMILESCc1cc(SCNC(=O)c2ccccc2)nc(C(C)C)n1
InChIInChI=1S/C16H19N3OS/c1-11(2)15-18-12(3)9-14(19-15)21-10-17-16(20)13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3,(H,17,20)
InChIKeyBXKVSJQXIZTPAM-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.39
Rot. Bonds5

About N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide

N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide (PubChem CID 2392581) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide
PubChem CID2392581
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC NameN-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide
SMILESCc1cc(SCNC(=O)c2ccccc2)nc(C(C)C)n1
InChIInChI=1S/C16H19N3OS/c1-11(2)15-18-12(3)9-14(19-15)21-10-17-16(20)13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3,(H,17,20)
InChIKeyBXKVSJQXIZTPAM-UHFFFAOYSA-N
XLogP3.39
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide (CID 2392581) is N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide is Cc1cc(SCNC(=O)c2ccccc2)nc(C(C)C)n1.
What is the InChIKey of N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide?
The InChIKey is BXKVSJQXIZTPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-11(2)15-18-12(3)9-14(19-15)21-10-17-16(20)13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3,(H,17,20).
What are the key properties of N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide?
N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide has a molecular weight of 301.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 2392581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).