[4-(3,4-dimethylphenoxy)-2-phenylpyrimidin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C25H28N4O2 — CID 46111454

IUPAC[4-(3,4-dimethylphenoxy)-2-phenylpyrimidin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1ccc(Oc2nc(-c3ccccc3)ncc2C(=O)N2CCCN(C)CC2)cc1C
InChIInChI=1S/C25H28N4O2/c1-18-10-11-21(16-19(18)2)31-24-22(25(30)29-13-7-12-28(3)14-15-29)17-26-23(27-24)20-8-5-4-6-9-20/h4-6,8-11,16-17H,7,12-15H2,1-3H3
InChIKeyAKXPJEKIOHPSCE-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.33
Rot. Bonds4

About [4-(3,4-dimethylphenoxy)-2-phenylpyrimidin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[4-(3,4-dimethylphenoxy)-2-phenylpyrimidin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 46111454) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is [4-(3,4-dimethylphenoxy)-2-phenylpyrimidin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[4-(3,4-dimethylphenoxy)-2-phenylpyrimidin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID46111454
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name[4-(3,4-dimethylphenoxy)-2-phenylpyrimidin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1ccc(Oc2nc(-c3ccccc3)ncc2C(=O)N2CCCN(C)CC2)cc1C
InChIInChI=1S/C25H28N4O2/c1-18-10-11-21(16-19(18)2)31-24-22(25(30)29-13-7-12-28(3)14-15-29)17-26-23(27-24)20-8-5-4-6-9-20/h4-6,8-11,16-17H,7,12-15H2,1-3H3
InChIKeyAKXPJEKIOHPSCE-UHFFFAOYSA-N
XLogP4.33
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(dimethylamino)piperidin-1-yl]-[4-(3,4-dimethylphenoxy)-2-phenylpyrimidin-5-yl]methanone
CID 42882396
[4-(2-methylphenoxy)-2-phenylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42670223
[4-(3-chlorophenoxy)-2-phenylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42670092
4-(3,4-dimethylphenoxy)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide
CID 42821004
[4-(1,3-benzodioxol-5-yloxy)-2-(4-methoxyphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42670468
ethyl 1-[4-(4-methylphenoxy)-2-phenylpyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 42670111
ethyl (3S)-1-[2-(4-methoxyphenyl)-4-phenoxypyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 93138214
(4-methylpiperazin-1-yl)-(2-phenoxy-3-pyridinyl)methanone
CID 21019677
4-(2-chlorophenoxy)-2-(3,4-dimethylphenyl)pyrimidine-5-carboxylic acid
CID 11856159
(3-aminonaphthalen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 61207820
(4-methyl-2-phenylpyrimidin-5-yl)-thiomorpholin-4-ylmethanone
CID 119062800
(1-ethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78835833

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethylphenoxy)-2-phenylpyrimidin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [4-(3,4-dimethylphenoxy)-2-phenylpyrimidin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 46111454) is [4-(3,4-dimethylphenoxy)-2-phenylpyrimidin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [4-(3,4-dimethylphenoxy)-2-phenylpyrimidin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [4-(3,4-dimethylphenoxy)-2-phenylpyrimidin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is Cc1ccc(Oc2nc(-c3ccccc3)ncc2C(=O)N2CCCN(C)CC2)cc1C.
What is the InChIKey of [4-(3,4-dimethylphenoxy)-2-phenylpyrimidin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is AKXPJEKIOHPSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-18-10-11-21(16-19(18)2)31-24-22(25(30)29-13-7-12-28(3)14-15-29)17-26-23(27-24)20-8-5-4-6-9-20/h4-6,8-11,16-17H,7,12-15H2,1-3H3.
What are the key properties of [4-(3,4-dimethylphenoxy)-2-phenylpyrimidin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[4-(3,4-dimethylphenoxy)-2-phenylpyrimidin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 416.53 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethylphenoxy)-2-phenylpyrimidin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 46111454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).