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

C21H27N5O3S — CID 138607995

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

methyl N-[2-methyl-2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]propyl]carbamate (PubChem CID 138607995) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is methyl N-[2-methyl-2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]propyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-methyl-2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]propyl]carbamate
• PubChem CID: 138607995
• Molecular Formula: C21H27N5O3S
• Molecular Weight: 429.55 g/mol
• Exact Mass: 429.18
• IUPAC Name: methyl N-[2-methyl-2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]propyl]carbamate
• SMILES: COC(=O)NCC(C)(C)c1cccc(N2CCN(C)c3nc(SC)ncc3C2=O)c1
• InChI: InChI=1S/C21H27N5O3S/c1-21(2,13-23-20(28)29-4)14-7-6-8-15(11-14)26-10-9-25(3)17-16(18(26)27)12-22-19(24-17)30-5/h6-8,11-12H,9-10,13H2,1-5H3,(H,23,28)
• InChIKey: LUTMUYVTUVJPIQ-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.55
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl N-[2-methyl-2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]propyl]carbamate (CID 138607995) is methyl N-[2-methyl-2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]propyl]carbamate.

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

The canonical SMILES for methyl N-[2-methyl-2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]propyl]carbamate is COC(=O)NCC(C)(C)c1cccc(N2CCN(C)c3nc(SC)ncc3C2=O)c1.

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

The InChIKey is LUTMUYVTUVJPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-21(2,13-23-20(28)29-4)14-7-6-8-15(11-14)26-10-9-25(3)17-16(18(26)27)12-22-19(24-17)30-5/h6-8,11-12H,9-10,13H2,1-5H3,(H,23,28).

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

methyl N-[2-methyl-2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]propyl]carbamate has a molecular weight of 429.55 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-methyl-2-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]propyl]carbamate is sourced from PubChem (CID 138607995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).