[3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-4-phenylbutyl] carbamate

C26H29N5O4S — CID 138607951

About [3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-4-phenylbutyl] carbamate

[3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-4-phenylbutyl] carbamate (PubChem CID 138607951) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is [3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-4-phenylbutyl] carbamate.

Molecular Properties

• Compound Name: [3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-4-phenylbutyl] carbamate
• PubChem CID: 138607951
• Molecular Formula: C26H29N5O4S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.19
• IUPAC Name: [3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-4-phenylbutyl] carbamate
• SMILES: CSc1ncc2c(n1)N(C)CCN(c1cccc(OC(CCOC(N)=O)Cc3ccccc3)c1)C2=O
• InChI: InChI=1S/C26H29N5O4S/c1-30-12-13-31(24(32)22-17-28-26(36-2)29-23(22)30)19-9-6-10-20(16-19)35-21(11-14-34-25(27)33)15-18-7-4-3-5-8-18/h3-10,16-17,21H,11-15H2,1-2H3,(H2,27,33)
• InChIKey: FCLFUJGJDWFMKQ-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 110.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-4-phenylbutyl] carbamate?

The IUPAC name of [3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-4-phenylbutyl] carbamate (CID 138607951) is [3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-4-phenylbutyl] carbamate.

What is the SMILES notation for [3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-4-phenylbutyl] carbamate?

The canonical SMILES for [3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-4-phenylbutyl] carbamate is CSc1ncc2c(n1)N(C)CCN(c1cccc(OC(CCOC(N)=O)Cc3ccccc3)c1)C2=O.

What is the InChIKey of [3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-4-phenylbutyl] carbamate?

The InChIKey is FCLFUJGJDWFMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-30-12-13-31(24(32)22-17-28-26(36-2)29-23(22)30)19-9-6-10-20(16-19)35-21(11-14-34-25(27)33)15-18-7-4-3-5-8-18/h3-10,16-17,21H,11-15H2,1-2H3,(H2,27,33).

What are the key properties of [3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-4-phenylbutyl] carbamate?

[3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-4-phenylbutyl] carbamate has a molecular weight of 507.62 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-4-phenylbutyl] carbamate is sourced from PubChem (CID 138607951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).