5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-N-[4,6-dimethoxy-2-(methylamino)pyrimidin-5-yl]furan-2-carboxamide

About 5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-N-[4,6-dimethoxy-2-(methylamino)pyrimidin-5-yl]furan-2-carboxamide

5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-N-[4,6-dimethoxy-2-(methylamino)pyrimidin-5-yl]furan-2-carboxamide (PubChem CID 11420699) has the molecular formula C23H27ClN4O5Si and a molecular weight of 503.03 g/mol. Its IUPAC name is 5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-N-[4,6-dimethoxy-2-(methylamino)pyrimidin-5-yl]furan-2-carboxamide.

Molecular Properties

Compound Name	5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-N-[4,6-dimethoxy-2-(methylamino)pyrimidin-5-yl]furan-2-carboxamide
PubChem CID	11420699
Molecular Formula	C23H27ClN4O5Si
Molecular Weight	503.03 g/mol
Exact Mass	502.14
IUPAC Name	5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-N-[4,6-dimethoxy-2-(methylamino)pyrimidin-5-yl]furan-2-carboxamide
SMILES	CNc1nc(OC)c(NC(=O)c2ccc(Oc3cc4c(cc3Cl)CCC[Si]4(C)C)o2)c(OC)n1
InChI	InChI=1S/C23H27ClN4O5Si/c1-25-23-27-21(30-2)19(22(28-23)31-3)26-20(29)15-8-9-18(32-15)33-16-12-17-13(11-14(16)24)7-6-10-34(17,4)5/h8-9,11-12H,6-7,10H2,1-5H3,(H,26,29)(H,25,27,28)
InChIKey	NCPNAAOVUXQCOI-UHFFFAOYSA-N
XLogP	4.69
TPSA	107.74 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.03
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-N-[4,6-dimethoxy-2-(methylamino)pyrimidin-5-yl]furan-2-carboxamide?

The IUPAC name of 5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-N-[4,6-dimethoxy-2-(methylamino)pyrimidin-5-yl]furan-2-carboxamide (CID 11420699) is 5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-N-[4,6-dimethoxy-2-(methylamino)pyrimidin-5-yl]furan-2-carboxamide.

What is the SMILES notation for 5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-N-[4,6-dimethoxy-2-(methylamino)pyrimidin-5-yl]furan-2-carboxamide?

The canonical SMILES for 5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-N-[4,6-dimethoxy-2-(methylamino)pyrimidin-5-yl]furan-2-carboxamide is CNc1nc(OC)c(NC(=O)c2ccc(Oc3cc4c(cc3Cl)CCC[Si]4(C)C)o2)c(OC)n1.

What is the InChIKey of 5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-N-[4,6-dimethoxy-2-(methylamino)pyrimidin-5-yl]furan-2-carboxamide?

The InChIKey is NCPNAAOVUXQCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O5Si/c1-25-23-27-21(30-2)19(22(28-23)31-3)26-20(29)15-8-9-18(32-15)33-16-12-17-13(11-14(16)24)7-6-10-34(17,4)5/h8-9,11-12H,6-7,10H2,1-5H3,(H,26,29)(H,25,27,28).

What are the key properties of 5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-N-[4,6-dimethoxy-2-(methylamino)pyrimidin-5-yl]furan-2-carboxamide?

5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-N-[4,6-dimethoxy-2-(methylamino)pyrimidin-5-yl]furan-2-carboxamide has a molecular weight of 503.03 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6-chloro-1,1-dimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]-N-[4,6-dimethoxy-2-(methylamino)pyrimidin-5-yl]furan-2-carboxamide is sourced from PubChem (CID 11420699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).