[(2R)-1,1,1-trifluoropropan-2-yl] 4-(furan-2-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C19H16F3N3O3 — CID 155533829

IUPAC[(2R)-1,1,1-trifluoropropan-2-yl] 4-(furan-2-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCC1=C(C(=O)O[C@H](C)C(F)(F)F)C(c2ccco2)n2c(nc3ccccc32)N1
InChIInChI=1S/C19H16F3N3O3/c1-10-15(17(26)28-11(2)19(20,21)22)16(14-8-5-9-27-14)25-13-7-4-3-6-12(13)24-18(25)23-10/h3-9,11,16H,1-2H3,(H,23,24)/t11-,16?/m1/s1
InChIKeyWEBDASJNSDOZKP-ZVDHGWRTSA-N
MW391.35 g/mol
LogP4.41
Rot. Bonds3

About [(2R)-1,1,1-trifluoropropan-2-yl] 4-(furan-2-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

[(2R)-1,1,1-trifluoropropan-2-yl] 4-(furan-2-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 155533829) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoropropan-2-yl] 4-(furan-2-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoropropan-2-yl] 4-(furan-2-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID155533829
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Name[(2R)-1,1,1-trifluoropropan-2-yl] 4-(furan-2-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCC1=C(C(=O)O[C@H](C)C(F)(F)F)C(c2ccco2)n2c(nc3ccccc32)N1
InChIInChI=1S/C19H16F3N3O3/c1-10-15(17(26)28-11(2)19(20,21)22)16(14-8-5-9-27-14)25-13-7-4-3-6-12(13)24-18(25)23-10/h3-9,11,16H,1-2H3,(H,23,24)/t11-,16?/m1/s1
InChIKeyWEBDASJNSDOZKP-ZVDHGWRTSA-N
XLogP4.41
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] 4-(furan-2-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] 4-(furan-2-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 155533829) is [(2R)-1,1,1-trifluoropropan-2-yl] 4-(furan-2-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoropropan-2-yl] 4-(furan-2-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoropropan-2-yl] 4-(furan-2-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CC1=C(C(=O)O[C@H](C)C(F)(F)F)C(c2ccco2)n2c(nc3ccccc32)N1.
What is the InChIKey of [(2R)-1,1,1-trifluoropropan-2-yl] 4-(furan-2-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is WEBDASJNSDOZKP-ZVDHGWRTSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c1-10-15(17(26)28-11(2)19(20,21)22)16(14-8-5-9-27-14)25-13-7-4-3-6-12(13)24-18(25)23-10/h3-9,11,16H,1-2H3,(H,23,24)/t11-,16?/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoropropan-2-yl] 4-(furan-2-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
[(2R)-1,1,1-trifluoropropan-2-yl] 4-(furan-2-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 391.35 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoropropan-2-yl] 4-(furan-2-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 155533829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).