3-[2-chloro-6-(1-fluoro-2-methylpropan-2-yl)phenyl]-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one

C27H29ClFN5OS — CID 155201625

About 3-[2-chloro-6-(1-fluoro-2-methylpropan-2-yl)phenyl]-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one

3-[2-chloro-6-(1-fluoro-2-methylpropan-2-yl)phenyl]-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one (PubChem CID 155201625) has the molecular formula C27H29ClFN5OS and a molecular weight of 526.08 g/mol. Its IUPAC name is 3-[2-chloro-6-(1-fluoro-2-methylpropan-2-yl)phenyl]-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one.

Molecular Properties

• Compound Name: 3-[2-chloro-6-(1-fluoro-2-methylpropan-2-yl)phenyl]-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
• PubChem CID: 155201625
• Molecular Formula: C27H29ClFN5OS
• Molecular Weight: 526.08 g/mol
• Exact Mass: 525.18
• IUPAC Name: 3-[2-chloro-6-(1-fluoro-2-methylpropan-2-yl)phenyl]-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
• SMILES: CC1(C)CNCc2cc(Nc3ncc4c(n3)SCN(c3c(Cl)cccc3C(C)(C)CF)C4=O)ccc21
• InChI: InChI=1S/C27H29ClFN5OS/c1-26(2,13-29)20-6-5-7-21(28)22(20)34-15-36-23-18(24(34)35)12-31-25(33-23)32-17-8-9-19-16(10-17)11-30-14-27(19,3)4/h5-10,12,30H,11,13-15H2,1-4H3,(H,31,32,33)
• InChIKey: RMAOHLQWGWDKHI-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.08
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-(1-fluoro-2-methylpropan-2-yl)phenyl]-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?

The IUPAC name of 3-[2-chloro-6-(1-fluoro-2-methylpropan-2-yl)phenyl]-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one (CID 155201625) is 3-[2-chloro-6-(1-fluoro-2-methylpropan-2-yl)phenyl]-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one.

What is the SMILES notation for 3-[2-chloro-6-(1-fluoro-2-methylpropan-2-yl)phenyl]-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?

The canonical SMILES for 3-[2-chloro-6-(1-fluoro-2-methylpropan-2-yl)phenyl]-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one is CC1(C)CNCc2cc(Nc3ncc4c(n3)SCN(c3c(Cl)cccc3C(C)(C)CF)C4=O)ccc21.

What is the InChIKey of 3-[2-chloro-6-(1-fluoro-2-methylpropan-2-yl)phenyl]-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?

The InChIKey is RMAOHLQWGWDKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5OS/c1-26(2,13-29)20-6-5-7-21(28)22(20)34-15-36-23-18(24(34)35)12-31-25(33-23)32-17-8-9-19-16(10-17)11-30-14-27(19,3)4/h5-10,12,30H,11,13-15H2,1-4H3,(H,31,32,33).

What are the key properties of 3-[2-chloro-6-(1-fluoro-2-methylpropan-2-yl)phenyl]-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?

3-[2-chloro-6-(1-fluoro-2-methylpropan-2-yl)phenyl]-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one has a molecular weight of 526.08 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-6-(1-fluoro-2-methylpropan-2-yl)phenyl]-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one is sourced from PubChem (CID 155201625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).