azepan-1-yl-[2-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-4-yl]methanone

C23H33N5O — CID 109334514

IUPACazepan-1-yl-[2-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-4-yl]methanone
SMILESCCN(CC)c1ccc(Nc2nc(C)cc(C(=O)N3CCCCCC3)n2)c(C)c1
InChIInChI=1S/C23H33N5O/c1-5-27(6-2)19-11-12-20(17(3)15-19)25-23-24-18(4)16-21(26-23)22(29)28-13-9-7-8-10-14-28/h11-12,15-16H,5-10,13-14H2,1-4H3,(H,24,25,26)
InChIKeyMNVJHUBXIFNLPF-UHFFFAOYSA-N
MW395.55 g/mol
LogP4.70
Rot. Bonds6

About azepan-1-yl-[2-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-4-yl]methanone

azepan-1-yl-[2-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-4-yl]methanone (PubChem CID 109334514) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is azepan-1-yl-[2-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-4-yl]methanone
PubChem CID109334514
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Nameazepan-1-yl-[2-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-4-yl]methanone
SMILESCCN(CC)c1ccc(Nc2nc(C)cc(C(=O)N3CCCCCC3)n2)c(C)c1
InChIInChI=1S/C23H33N5O/c1-5-27(6-2)19-11-12-20(17(3)15-19)25-23-24-18(4)16-21(26-23)22(29)28-13-9-7-8-10-14-28/h11-12,15-16H,5-10,13-14H2,1-4H3,(H,24,25,26)
InChIKeyMNVJHUBXIFNLPF-UHFFFAOYSA-N
XLogP4.70
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321867
[2-(4-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321835
[2-(4-bromo-2-methylanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321880
azepan-1-yl-[2-(2,5-dimethylanilino)-6-methylpyrimidin-4-yl]methanone
CID 109334442
N-cyclopentyl-2-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidine-4-carboxamide
CID 109322269
[2-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109300688
4-[2-[4-(diethylamino)-2-methylanilino]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302967
[2-[4-(dimethylamino)anilino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321866
[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321826
[2-(2,6-dichloroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321897
ethyl 2-[[4-methyl-6-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109321902
2-(cyclohexylamino)-N-[4-(diethylamino)-2-methylphenyl]-6-methylpyrimidine-4-carboxamide
CID 109322767

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[2-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-4-yl]methanone (CID 109334514) is azepan-1-yl-[2-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-4-yl]methanone is CCN(CC)c1ccc(Nc2nc(C)cc(C(=O)N3CCCCCC3)n2)c(C)c1.
What is the InChIKey of azepan-1-yl-[2-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-4-yl]methanone?
The InChIKey is MNVJHUBXIFNLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-5-27(6-2)19-11-12-20(17(3)15-19)25-23-24-18(4)16-21(26-23)22(29)28-13-9-7-8-10-14-28/h11-12,15-16H,5-10,13-14H2,1-4H3,(H,24,25,26).
What are the key properties of azepan-1-yl-[2-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-4-yl]methanone?
azepan-1-yl-[2-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-4-yl]methanone has a molecular weight of 395.55 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-4-yl]methanone is sourced from PubChem (CID 109334514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).