[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-morpholin-4-ylmethanone

C23H21ClF2N4O3 — CID 45106018

IUPAC[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-morpholin-4-ylmethanone
SMILESCC1=C(C(=O)N2CCOCC2)C(c2cc(Cl)ccc2OC(F)F)n2c(nc3ccccc32)N1
InChIInChI=1S/C23H21ClF2N4O3/c1-13-19(21(31)29-8-10-32-11-9-29)20(15-12-14(24)6-7-18(15)33-22(25)26)30-17-5-3-2-4-16(17)28-23(30)27-13/h2-7,12,20,22H,8-11H2,1H3,(H,27,28)
InChIKeyWPPQMIVQZWVECO-UHFFFAOYSA-N
MW474.90 g/mol
LogP4.44
Rot. Bonds4

About [4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-morpholin-4-ylmethanone

[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 45106018) has the molecular formula C23H21ClF2N4O3 and a molecular weight of 474.90 g/mol. Its IUPAC name is [4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-morpholin-4-ylmethanone
PubChem CID45106018
Molecular FormulaC23H21ClF2N4O3
Molecular Weight474.90 g/mol
Exact Mass474.13
IUPAC Name[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-morpholin-4-ylmethanone
SMILESCC1=C(C(=O)N2CCOCC2)C(c2cc(Cl)ccc2OC(F)F)n2c(nc3ccccc32)N1
InChIInChI=1S/C23H21ClF2N4O3/c1-13-19(21(31)29-8-10-32-11-9-29)20(15-12-14(24)6-7-18(15)33-22(25)26)30-17-5-3-2-4-16(17)28-23(30)27-13/h2-7,12,20,22H,8-11H2,1H3,(H,27,28)
InChIKeyWPPQMIVQZWVECO-UHFFFAOYSA-N
XLogP4.44
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-morpholin-4-ylmethanone (CID 45106018) is [4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-morpholin-4-ylmethanone is CC1=C(C(=O)N2CCOCC2)C(c2cc(Cl)ccc2OC(F)F)n2c(nc3ccccc32)N1.
What is the InChIKey of [4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is WPPQMIVQZWVECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O3/c1-13-19(21(31)29-8-10-32-11-9-29)20(15-12-14(24)6-7-18(15)33-22(25)26)30-17-5-3-2-4-16(17)28-23(30)27-13/h2-7,12,20,22H,8-11H2,1H3,(H,27,28).
What are the key properties of [4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-morpholin-4-ylmethanone?
[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 474.90 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 45106018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).