(5R)-7-(3,5-dichlorophenyl)-5-methyl-3-morpholin-4-ylsulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one

C27H24Cl2N6O4S — CID 59923681

IUPAC(5R)-7-(3,5-dichlorophenyl)-5-methyl-3-morpholin-4-ylsulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one
SMILESC[C@@]1(Cc2ccc(-c3cncnc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCOCC3)n21
InChIInChI=1S/C27H24Cl2N6O4S/c1-27(13-18-2-4-19(5-3-18)20-14-30-17-31-15-20)25(36)34(23-11-21(28)10-22(29)12-23)26-32-16-24(35(26)27)40(37,38)33-6-8-39-9-7-33/h2-5,10-12,14-17H,6-9,13H2,1H3/t27-/m1/s1
InChIKeyQVHNCDWBMKRXQZ-HHHXNRCGSA-N
MW599.50 g/mol
LogP4.30
Rot. Bonds6

About (5R)-7-(3,5-dichlorophenyl)-5-methyl-3-morpholin-4-ylsulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one

(5R)-7-(3,5-dichlorophenyl)-5-methyl-3-morpholin-4-ylsulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one (PubChem CID 59923681) has the molecular formula C27H24Cl2N6O4S and a molecular weight of 599.50 g/mol. Its IUPAC name is (5R)-7-(3,5-dichlorophenyl)-5-methyl-3-morpholin-4-ylsulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one.

Molecular Properties

Compound Name(5R)-7-(3,5-dichlorophenyl)-5-methyl-3-morpholin-4-ylsulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one
PubChem CID59923681
Molecular FormulaC27H24Cl2N6O4S
Molecular Weight599.50 g/mol
Exact Mass598.10
IUPAC Name(5R)-7-(3,5-dichlorophenyl)-5-methyl-3-morpholin-4-ylsulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one
SMILESC[C@@]1(Cc2ccc(-c3cncnc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCOCC3)n21
InChIInChI=1S/C27H24Cl2N6O4S/c1-27(13-18-2-4-19(5-3-18)20-14-30-17-31-15-20)25(36)34(23-11-21(28)10-22(29)12-23)26-32-16-24(35(26)27)40(37,38)33-6-8-39-9-7-33/h2-5,10-12,14-17H,6-9,13H2,1H3/t27-/m1/s1
InChIKeyQVHNCDWBMKRXQZ-HHHXNRCGSA-N
XLogP4.30
TPSA110.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5R)-7-(3,5-dichlorophenyl)-5-methyl-3-morpholin-4-ylsulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-(3,5-dichlorophenyl)-5-methyl-3-morpholin-4-ylsulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one?
The IUPAC name of (5R)-7-(3,5-dichlorophenyl)-5-methyl-3-morpholin-4-ylsulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one (CID 59923681) is (5R)-7-(3,5-dichlorophenyl)-5-methyl-3-morpholin-4-ylsulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one.
What is the SMILES notation for (5R)-7-(3,5-dichlorophenyl)-5-methyl-3-morpholin-4-ylsulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one?
The canonical SMILES for (5R)-7-(3,5-dichlorophenyl)-5-methyl-3-morpholin-4-ylsulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one is C[C@@]1(Cc2ccc(-c3cncnc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCOCC3)n21.
What is the InChIKey of (5R)-7-(3,5-dichlorophenyl)-5-methyl-3-morpholin-4-ylsulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one?
The InChIKey is QVHNCDWBMKRXQZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H24Cl2N6O4S/c1-27(13-18-2-4-19(5-3-18)20-14-30-17-31-15-20)25(36)34(23-11-21(28)10-22(29)12-23)26-32-16-24(35(26)27)40(37,38)33-6-8-39-9-7-33/h2-5,10-12,14-17H,6-9,13H2,1H3/t27-/m1/s1.
What are the key properties of (5R)-7-(3,5-dichlorophenyl)-5-methyl-3-morpholin-4-ylsulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one?
(5R)-7-(3,5-dichlorophenyl)-5-methyl-3-morpholin-4-ylsulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one has a molecular weight of 599.50 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-(3,5-dichlorophenyl)-5-methyl-3-morpholin-4-ylsulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one is sourced from PubChem (CID 59923681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).