7-bromo-1-[[3-[5-[(1-propan-2-ylazetidin-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyrimido[1,2-a]benzimidazol-2-one

C28H27BrN6O2 — CID 155039108

IUPAC7-bromo-1-[[3-[5-[(1-propan-2-ylazetidin-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyrimido[1,2-a]benzimidazol-2-one
SMILESCC(C)N1CC(COc2cnc(-c3cccc(Cn4c(=O)ccn5c6cc(Br)ccc6nc45)c3)nc2)C1
InChIInChI=1S/C28H27BrN6O2/c1-18(2)33-14-20(15-33)17-37-23-12-30-27(31-13-23)21-5-3-4-19(10-21)16-35-26(36)8-9-34-25-11-22(29)6-7-24(25)32-28(34)35/h3-13,18,20H,14-17H2,1-2H3
InChIKeyCLANYDLHDXRMSO-UHFFFAOYSA-N
MW559.47 g/mol
LogP4.64
Rot. Bonds7

About 7-bromo-1-[[3-[5-[(1-propan-2-ylazetidin-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyrimido[1,2-a]benzimidazol-2-one

7-bromo-1-[[3-[5-[(1-propan-2-ylazetidin-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyrimido[1,2-a]benzimidazol-2-one (PubChem CID 155039108) has the molecular formula C28H27BrN6O2 and a molecular weight of 559.47 g/mol. Its IUPAC name is 7-bromo-1-[[3-[5-[(1-propan-2-ylazetidin-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyrimido[1,2-a]benzimidazol-2-one.

Molecular Properties

Compound Name7-bromo-1-[[3-[5-[(1-propan-2-ylazetidin-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyrimido[1,2-a]benzimidazol-2-one
PubChem CID155039108
Molecular FormulaC28H27BrN6O2
Molecular Weight559.47 g/mol
Exact Mass558.14
IUPAC Name7-bromo-1-[[3-[5-[(1-propan-2-ylazetidin-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyrimido[1,2-a]benzimidazol-2-one
SMILESCC(C)N1CC(COc2cnc(-c3cccc(Cn4c(=O)ccn5c6cc(Br)ccc6nc45)c3)nc2)C1
InChIInChI=1S/C28H27BrN6O2/c1-18(2)33-14-20(15-33)17-37-23-12-30-27(31-13-23)21-5-3-4-19(10-21)16-35-26(36)8-9-34-25-11-22(29)6-7-24(25)32-28(34)35/h3-13,18,20H,14-17H2,1-2H3
InChIKeyCLANYDLHDXRMSO-UHFFFAOYSA-N
XLogP4.64
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-bromo-1-[[3-[5-[(1-propan-2-ylazetidin-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyrimido[1,2-a]benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[[3-[5-[(1-propan-2-ylazetidin-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyrimido[1,2-a]benzimidazol-2-one?
The IUPAC name of 7-bromo-1-[[3-[5-[(1-propan-2-ylazetidin-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyrimido[1,2-a]benzimidazol-2-one (CID 155039108) is 7-bromo-1-[[3-[5-[(1-propan-2-ylazetidin-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyrimido[1,2-a]benzimidazol-2-one.
What is the SMILES notation for 7-bromo-1-[[3-[5-[(1-propan-2-ylazetidin-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyrimido[1,2-a]benzimidazol-2-one?
The canonical SMILES for 7-bromo-1-[[3-[5-[(1-propan-2-ylazetidin-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyrimido[1,2-a]benzimidazol-2-one is CC(C)N1CC(COc2cnc(-c3cccc(Cn4c(=O)ccn5c6cc(Br)ccc6nc45)c3)nc2)C1.
What is the InChIKey of 7-bromo-1-[[3-[5-[(1-propan-2-ylazetidin-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyrimido[1,2-a]benzimidazol-2-one?
The InChIKey is CLANYDLHDXRMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN6O2/c1-18(2)33-14-20(15-33)17-37-23-12-30-27(31-13-23)21-5-3-4-19(10-21)16-35-26(36)8-9-34-25-11-22(29)6-7-24(25)32-28(34)35/h3-13,18,20H,14-17H2,1-2H3.
What are the key properties of 7-bromo-1-[[3-[5-[(1-propan-2-ylazetidin-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyrimido[1,2-a]benzimidazol-2-one?
7-bromo-1-[[3-[5-[(1-propan-2-ylazetidin-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyrimido[1,2-a]benzimidazol-2-one has a molecular weight of 559.47 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[[3-[5-[(1-propan-2-ylazetidin-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyrimido[1,2-a]benzimidazol-2-one is sourced from PubChem (CID 155039108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).