(2,6-dimethylpyrimidin-4-yl)-[4-(4-phenylbutyl)-1,4-diazepan-1-yl]methanone

C22H30N4O — CID 138381184

IUPAC(2,6-dimethylpyrimidin-4-yl)-[4-(4-phenylbutyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCN(CCCCc3ccccc3)CC2)nc(C)n1
InChIInChI=1S/C22H30N4O/c1-18-17-21(24-19(2)23-18)22(27)26-14-8-13-25(15-16-26)12-7-6-11-20-9-4-3-5-10-20/h3-5,9-10,17H,6-8,11-16H2,1-2H3
InChIKeyQYIVEMFSWNKKHW-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.26
Rot. Bonds6

About (2,6-dimethylpyrimidin-4-yl)-[4-(4-phenylbutyl)-1,4-diazepan-1-yl]methanone

(2,6-dimethylpyrimidin-4-yl)-[4-(4-phenylbutyl)-1,4-diazepan-1-yl]methanone (PubChem CID 138381184) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is (2,6-dimethylpyrimidin-4-yl)-[4-(4-phenylbutyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethylpyrimidin-4-yl)-[4-(4-phenylbutyl)-1,4-diazepan-1-yl]methanone
PubChem CID138381184
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name(2,6-dimethylpyrimidin-4-yl)-[4-(4-phenylbutyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCN(CCCCc3ccccc3)CC2)nc(C)n1
InChIInChI=1S/C22H30N4O/c1-18-17-21(24-19(2)23-18)22(27)26-14-8-13-25(15-16-26)12-7-6-11-20-9-4-3-5-10-20/h3-5,9-10,17H,6-8,11-16H2,1-2H3
InChIKeyQYIVEMFSWNKKHW-UHFFFAOYSA-N
XLogP3.26
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
CID 70704384
(2,6-dimethylpyrimidin-4-yl)-[4-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid
CID 154919027
[4-(2,6-dimethylpyrimidine-4-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 110854718
(4-fluoro-1H-pyrrol-2-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
CID 155944969
(2,3-dihydroxyphenyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
CID 70764595
(2,6-dimethylpyrimidin-4-yl)-(4-isoquinolin-1-yl-1,4-diazepan-1-yl)methanone
CID 138383185
4-[2-methyl-6-(3-phenylpropylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109367609
ethyl (3S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
CID 25476752
[6-(benzylamino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367301
(4-benzylpiperazin-1-yl)-[2-(dipropylamino)-6-methylpyrimidin-4-yl]methanone
CID 109331521
[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322452
azepan-1-yl-[2-[benzyl(methyl)amino]-6-methylpyrimidin-4-yl]methanone
CID 109328241

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylpyrimidin-4-yl)-[4-(4-phenylbutyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2,6-dimethylpyrimidin-4-yl)-[4-(4-phenylbutyl)-1,4-diazepan-1-yl]methanone (CID 138381184) is (2,6-dimethylpyrimidin-4-yl)-[4-(4-phenylbutyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2,6-dimethylpyrimidin-4-yl)-[4-(4-phenylbutyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2,6-dimethylpyrimidin-4-yl)-[4-(4-phenylbutyl)-1,4-diazepan-1-yl]methanone is Cc1cc(C(=O)N2CCCN(CCCCc3ccccc3)CC2)nc(C)n1.
What is the InChIKey of (2,6-dimethylpyrimidin-4-yl)-[4-(4-phenylbutyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is QYIVEMFSWNKKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-18-17-21(24-19(2)23-18)22(27)26-14-8-13-25(15-16-26)12-7-6-11-20-9-4-3-5-10-20/h3-5,9-10,17H,6-8,11-16H2,1-2H3.
What are the key properties of (2,6-dimethylpyrimidin-4-yl)-[4-(4-phenylbutyl)-1,4-diazepan-1-yl]methanone?
(2,6-dimethylpyrimidin-4-yl)-[4-(4-phenylbutyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 366.51 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylpyrimidin-4-yl)-[4-(4-phenylbutyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138381184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).