(3,5-dichlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

C25H25Cl2FN4O — CID 1027405

IUPAC(3,5-dichlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
SMILESCc1nc(C)c(Cc2cccc(F)c2)c(N2CCCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)n1
InChIInChI=1S/C25H25Cl2FN4O/c1-16-23(12-18-5-3-6-22(28)11-18)24(30-17(2)29-16)31-7-4-8-32(10-9-31)25(33)19-13-20(26)15-21(27)14-19/h3,5-6,11,13-15H,4,7-10,12H2,1-2H3
InChIKeyMAQDXXYIMPYJCM-UHFFFAOYSA-N
MW487.41 g/mol
LogP5.48
Rot. Bonds4

About (3,5-dichlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

(3,5-dichlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 1027405) has the molecular formula C25H25Cl2FN4O and a molecular weight of 487.41 g/mol. Its IUPAC name is (3,5-dichlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dichlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
PubChem CID1027405
Molecular FormulaC25H25Cl2FN4O
Molecular Weight487.41 g/mol
Exact Mass486.14
IUPAC Name(3,5-dichlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
SMILESCc1nc(C)c(Cc2cccc(F)c2)c(N2CCCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)n1
InChIInChI=1S/C25H25Cl2FN4O/c1-16-23(12-18-5-3-6-22(28)11-18)24(30-17(2)29-16)31-7-4-8-32(10-9-31)25(33)19-13-20(26)15-21(27)14-19/h3,5-6,11,13-15H,4,7-10,12H2,1-2H3
InChIKeyMAQDXXYIMPYJCM-UHFFFAOYSA-N
XLogP5.48
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.41
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 3379291
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 1027225
(2-chlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027357
[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4277761
(4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1029700
2,2-dichloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 1027354
[3,5-bis(trifluoromethyl)phenyl]-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 3384473
(4-tert-butylphenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 3384471
1-adamantyl-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 4051336
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 1027241
N-(2-ethylphenyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 42664867
3-cyclopentyl-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 3350426

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3,5-dichlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (CID 1027405) is (3,5-dichlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3,5-dichlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3,5-dichlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is Cc1nc(C)c(Cc2cccc(F)c2)c(N2CCCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)n1.
What is the InChIKey of (3,5-dichlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is MAQDXXYIMPYJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2FN4O/c1-16-23(12-18-5-3-6-22(28)11-18)24(30-17(2)29-16)31-7-4-8-32(10-9-31)25(33)19-13-20(26)15-21(27)14-19/h3,5-6,11,13-15H,4,7-10,12H2,1-2H3.
What are the key properties of (3,5-dichlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
(3,5-dichlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 487.41 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 1027405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).