bis(8-chloro-3-ethyl-7-fluoro-2-propan-2-yl-1H-pyrimido[1,2-a]benzimidazol-4-one);2-cyclopropyl-3-ethyl-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-(2-methylpropyl)-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-phenyl-10H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-thiophen-2-yl-10H-pyrimido[1,2-a]benzimidazol-4-one — IUPAC name, SMILES, InChIKey & properties

Name: bis(8-chloro-3-ethyl-7-fluoro-2-propan-2-yl-1H-pyrimido[1,2-a]benzimidazol-4-one);2-cyclopropyl-3-ethyl-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-(2-methylpropyl)-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-phenyl-10H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-thiophen-2-yl-10H-pyrimido[1,2-a]benzimidazol-4-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About bis(8-chloro-3-ethyl-7-fluoro-2-propan-2-yl-1H-pyrimido[1,2-a]benzimidazol-4-one);2-cyclopropyl-3-ethyl-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-(2-methylpropyl)-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-phenyl-10H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-thiophen-2-yl-10H-pyrimido[1,2-a]benzimidazol-4-one

bis(8-chloro-3-ethyl-7-fluoro-2-propan-2-yl-1H-pyrimido[1,2-a]benzimidazol-4-one);2-cyclopropyl-3-ethyl-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-(2-methylpropyl)-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-phenyl-10H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-thiophen-2-yl-10H-pyrimido[1,2-a]benzimidazol-4-one (PubChem CID 157150210) has the molecular formula C95H92Cl2F2N18O6S and a molecular weight of 1722.87 g/mol. Its IUPAC name is bis(8-chloro-3-ethyl-7-fluoro-2-propan-2-yl-1H-pyrimido[1,2-a]benzimidazol-4-one);2-cyclopropyl-3-ethyl-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-(2-methylpropyl)-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-phenyl-10H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-thiophen-2-yl-10H-pyrimido[1,2-a]benzimidazol-4-one.

Molecular Properties

Compound Name	bis(8-chloro-3-ethyl-7-fluoro-2-propan-2-yl-1H-pyrimido[1,2-a]benzimidazol-4-one);2-cyclopropyl-3-ethyl-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-(2-methylpropyl)-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-phenyl-10H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-thiophen-2-yl-10H-pyrimido[1,2-a]benzimidazol-4-one
PubChem CID	157150210
Molecular Formula	C95H92Cl2F2N18O6S
Molecular Weight	1722.87 g/mol
Exact Mass	1720.65
IUPAC Name	bis(8-chloro-3-ethyl-7-fluoro-2-propan-2-yl-1H-pyrimido[1,2-a]benzimidazol-4-one);2-cyclopropyl-3-ethyl-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-(2-methylpropyl)-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-phenyl-10H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-thiophen-2-yl-10H-pyrimido[1,2-a]benzimidazol-4-one
SMILES	CCc1c(-c2ccccc2)nc2[nH]c3ccccc3n2c1=O.CCc1c(-c2cccs2)nc2[nH]c3ccccc3n2c1=O.CCc1c(C(C)C)[nH]c2nc3cc(Cl)c(F)cc3n2c1=O.CCc1c(C(C)C)[nH]c2nc3cc(Cl)c(F)cc3n2c1=O.CCc1c(C2CC2)[nH]c2nc3ccccc3n2c1=O.CCc1c(CC(C)C)[nH]c2nc3ccccc3n2c1=O
InChI	InChI=1S/C18H15N3O.C16H13N3OS.C16H19N3O.2C15H15ClFN3O.C15H15N3O/c1-2-13-16(12-8-4-3-5-9-12)20-18-19-14-10-6-7-11-15(14)21(18)17(13)22;1-2-10-14(13-8-5-9-21-13)18-16-17-11-6-3-4-7-12(11)19(16)15(10)20;1-4-11-13(9-10(2)3)18-16-17-12-7-5-6-8-14(12)19(16)15(11)20;21-4-8-13(7(2)3)19-15-18-11-5-9(16)10(17)6-12(11)20(15)14(8)21;1-2-10-13(9-7-8-9)17-15-16-11-5-3-4-6-12(11)18(15)14(10)19/h3-11H,2H2,1H3,(H,19,20);3-9H,2H2,1H3,(H,17,18);5-8,10H,4,9H2,1-3H3,(H,17,18);25-7H,4H2,1-3H3,(H,18,19);3-6,9H,2,7-8H2,1H3,(H,16,17)
InChIKey	ALEAIVPWKGUVJA-UHFFFAOYSA-N
XLogP	19.73
TPSA	300.96 Å²
H-Bond Donors	6
H-Bond Acceptors	19
Rotatable Bonds	13
Heavy Atoms	124
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1722.87
LogP ≤ 5	19.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Analyze bis(8-chloro-3-ethyl-7-fluoro-2-propan-2-yl-1H-pyrimido[1,2-a]benzimidazol-4-one);2-cyclopropyl-3-ethyl-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-(2-methylpropyl)-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-phenyl-10H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-thiophen-2-yl-10H-pyrimido[1,2-a]benzimidazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(8-chloro-3-ethyl-7-fluoro-2-propan-2-yl-1H-pyrimido[1,2-a]benzimidazol-4-one);2-cyclopropyl-3-ethyl-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-(2-methylpropyl)-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-phenyl-10H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-thiophen-2-yl-10H-pyrimido[1,2-a]benzimidazol-4-one?

The IUPAC name of bis(8-chloro-3-ethyl-7-fluoro-2-propan-2-yl-1H-pyrimido[1,2-a]benzimidazol-4-one);2-cyclopropyl-3-ethyl-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-(2-methylpropyl)-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-phenyl-10H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-thiophen-2-yl-10H-pyrimido[1,2-a]benzimidazol-4-one (CID 157150210) is bis(8-chloro-3-ethyl-7-fluoro-2-propan-2-yl-1H-pyrimido[1,2-a]benzimidazol-4-one);2-cyclopropyl-3-ethyl-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-(2-methylpropyl)-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-phenyl-10H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-thiophen-2-yl-10H-pyrimido[1,2-a]benzimidazol-4-one.

What is the SMILES notation for bis(8-chloro-3-ethyl-7-fluoro-2-propan-2-yl-1H-pyrimido[1,2-a]benzimidazol-4-one);2-cyclopropyl-3-ethyl-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-(2-methylpropyl)-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-phenyl-10H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-thiophen-2-yl-10H-pyrimido[1,2-a]benzimidazol-4-one?

The canonical SMILES for bis(8-chloro-3-ethyl-7-fluoro-2-propan-2-yl-1H-pyrimido[1,2-a]benzimidazol-4-one);2-cyclopropyl-3-ethyl-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-(2-methylpropyl)-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-phenyl-10H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-thiophen-2-yl-10H-pyrimido[1,2-a]benzimidazol-4-one is CCc1c(-c2ccccc2)nc2[nH]c3ccccc3n2c1=O.CCc1c(-c2cccs2)nc2[nH]c3ccccc3n2c1=O.CCc1c(C(C)C)[nH]c2nc3cc(Cl)c(F)cc3n2c1=O.CCc1c(C(C)C)[nH]c2nc3cc(Cl)c(F)cc3n2c1=O.CCc1c(C2CC2)[nH]c2nc3ccccc3n2c1=O.CCc1c(CC(C)C)[nH]c2nc3ccccc3n2c1=O.

What is the InChIKey of bis(8-chloro-3-ethyl-7-fluoro-2-propan-2-yl-1H-pyrimido[1,2-a]benzimidazol-4-one);2-cyclopropyl-3-ethyl-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-(2-methylpropyl)-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-phenyl-10H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-thiophen-2-yl-10H-pyrimido[1,2-a]benzimidazol-4-one?

The InChIKey is ALEAIVPWKGUVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O.C16H13N3OS.C16H19N3O.2C15H15ClFN3O.C15H15N3O/c1-2-13-16(12-8-4-3-5-9-12)20-18-19-14-10-6-7-11-15(14)21(18)17(13)22;1-2-10-14(13-8-5-9-21-13)18-16-17-11-6-3-4-7-12(11)19(16)15(10)20;1-4-11-13(9-10(2)3)18-16-17-12-7-5-6-8-14(12)19(16)15(11)20;2*1-4-8-13(7(2)3)19-15-18-11-5-9(16)10(17)6-12(11)20(15)14(8)21;1-2-10-13(9-7-8-9)17-15-16-11-5-3-4-6-12(11)18(15)14(10)19/h3-11H,2H2,1H3,(H,19,20);3-9H,2H2,1H3,(H,17,18);5-8,10H,4,9H2,1-3H3,(H,17,18);2*5-7H,4H2,1-3H3,(H,18,19);3-6,9H,2,7-8H2,1H3,(H,16,17).

What are the key properties of bis(8-chloro-3-ethyl-7-fluoro-2-propan-2-yl-1H-pyrimido[1,2-a]benzimidazol-4-one);2-cyclopropyl-3-ethyl-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-(2-methylpropyl)-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-phenyl-10H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-thiophen-2-yl-10H-pyrimido[1,2-a]benzimidazol-4-one?

Where does this data come from?

All data for bis(8-chloro-3-ethyl-7-fluoro-2-propan-2-yl-1H-pyrimido[1,2-a]benzimidazol-4-one);2-cyclopropyl-3-ethyl-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-(2-methylpropyl)-1H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-phenyl-10H-pyrimido[1,2-a]benzimidazol-4-one;3-ethyl-2-thiophen-2-yl-10H-pyrimido[1,2-a]benzimidazol-4-one is sourced from PubChem (CID 157150210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).