(4R)-4-methyl-5-[2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C20H24N4O2S — CID 40917424

About (4R)-4-methyl-5-[2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4R)-4-methyl-5-[2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 40917424) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is (4R)-4-methyl-5-[2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (4R)-4-methyl-5-[2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• PubChem CID: 40917424
• Molecular Formula: C20H24N4O2S
• Molecular Weight: 384.51 g/mol
• Exact Mass: 384.16
• IUPAC Name: (4R)-4-methyl-5-[2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• SMILES: Cc1cc(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nc(C(C)C)n1
• InChI: InChI=1S/C20H24N4O2S/c1-12(2)20-21-13(3)9-18(23-20)27-11-19(26)24-14(4)10-17(25)22-15-7-5-6-8-16(15)24/h5-9,12,14H,10-11H2,1-4H3,(H,22,25)/t14-/m1/s1
• InChIKey: VRZIFGUMFSSOCN-CQSZACIVSA-N
• XLogP: 3.76
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.51
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-5-[2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The IUPAC name of (4R)-4-methyl-5-[2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 40917424) is (4R)-4-methyl-5-[2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

What is the SMILES notation for (4R)-4-methyl-5-[2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The canonical SMILES for (4R)-4-methyl-5-[2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is Cc1cc(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nc(C(C)C)n1.

What is the InChIKey of (4R)-4-methyl-5-[2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The InChIKey is VRZIFGUMFSSOCN-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-12(2)20-21-13(3)9-18(23-20)27-11-19(26)24-14(4)10-17(25)22-15-7-5-6-8-16(15)24/h5-9,12,14H,10-11H2,1-4H3,(H,22,25)/t14-/m1/s1.

What are the key properties of (4R)-4-methyl-5-[2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

(4R)-4-methyl-5-[2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 384.51 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-methyl-5-[2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 40917424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).