(4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

C26H28ClFN4O — CID 1029700

IUPAC(4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
SMILESCCc1nc(C)nc(N2CCCN(C(=O)c3ccc(Cl)cc3)CC2)c1Cc1cccc(F)c1
InChIInChI=1S/C26H28ClFN4O/c1-3-24-23(17-19-6-4-7-22(28)16-19)25(30-18(2)29-24)31-12-5-13-32(15-14-31)26(33)20-8-10-21(27)11-9-20/h4,6-11,16H,3,5,12-15,17H2,1-2H3
InChIKeyOQBGHZXJGUUNPY-UHFFFAOYSA-N
MW466.99 g/mol
LogP5.08
Rot. Bonds5

About (4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

(4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 1029700) has the molecular formula C26H28ClFN4O and a molecular weight of 466.99 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
PubChem CID1029700
Molecular FormulaC26H28ClFN4O
Molecular Weight466.99 g/mol
Exact Mass466.19
IUPAC Name(4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
SMILESCCc1nc(C)nc(N2CCCN(C(=O)c3ccc(Cl)cc3)CC2)c1Cc1cccc(F)c1
InChIInChI=1S/C26H28ClFN4O/c1-3-24-23(17-19-6-4-7-22(28)16-19)25(30-18(2)29-24)31-12-5-13-32(15-14-31)26(33)20-8-10-21(27)11-9-20/h4,6-11,16H,3,5,12-15,17H2,1-2H3
InChIKeyOQBGHZXJGUUNPY-UHFFFAOYSA-N
XLogP5.08
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.99
LogP ≤ 55.08
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
(3,5-dichlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027405
(2-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 1029933
[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4277761
(2-chlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027357
(4-tert-butylphenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 3384471
N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 3276012
N-(3-cyanophenyl)-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 42778523
2,2-dichloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 1027354
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone
CID 1027502
1-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 1029941
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 1027241

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (CID 1029700) is (4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is CCc1nc(C)nc(N2CCCN(C(=O)c3ccc(Cl)cc3)CC2)c1Cc1cccc(F)c1.
What is the InChIKey of (4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is OQBGHZXJGUUNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O/c1-3-24-23(17-19-6-4-7-22(28)16-19)25(30-18(2)29-24)31-12-5-13-32(15-14-31)26(33)20-8-10-21(27)11-9-20/h4,6-11,16H,3,5,12-15,17H2,1-2H3.
What are the key properties of (4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
(4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 466.99 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 1029700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).