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

C20H26N4O — CID 112847776

IUPACazepan-1-yl-[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]methanone
SMILESCCc1ccc(Nc2cc(C(=O)N3CCCCCC3)nc(C)n2)cc1
InChIInChI=1S/C20H26N4O/c1-3-16-8-10-17(11-9-16)23-19-14-18(21-15(2)22-19)20(25)24-12-6-4-5-7-13-24/h8-11,14H,3-7,12-13H2,1-2H3,(H,21,22,23)
InChIKeyZQQLQJSDTZFKEY-UHFFFAOYSA-N
MW338.46 g/mol
LogP4.11
Rot. Bonds4

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

azepan-1-yl-[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]methanone (PubChem CID 112847776) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is azepan-1-yl-[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]methanone
PubChem CID112847776
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Nameazepan-1-yl-[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]methanone
SMILESCCc1ccc(Nc2cc(C(=O)N3CCCCCC3)nc(C)n2)cc1
InChIInChI=1S/C20H26N4O/c1-3-16-8-10-17(11-9-16)23-19-14-18(21-15(2)22-19)20(25)24-12-6-4-5-7-13-24/h8-11,14H,3-7,12-13H2,1-2H3,(H,21,22,23)
InChIKeyZQQLQJSDTZFKEY-UHFFFAOYSA-N
XLogP4.11
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 112847398
azepan-1-yl-[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 112847771
N-[3-[[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112847815
[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 75538843
azepan-1-yl-[4-(4-ethylanilino)-2-pyridinyl]methanone
CID 109218552
4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193288
ethyl 4-(6-anilino-2-methylpyrimidine-4-carbonyl)piperazine-1-carboxylate
CID 109373077
[6-[[(2R)-butan-2-yl]amino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 97458122
[2-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363719
methyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877592
[2-methyl-6-(propan-2-ylamino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109360380
azepan-1-yl-[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 112847774

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]methanone (CID 112847776) is azepan-1-yl-[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]methanone is CCc1ccc(Nc2cc(C(=O)N3CCCCCC3)nc(C)n2)cc1.
What is the InChIKey of azepan-1-yl-[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]methanone?
The InChIKey is ZQQLQJSDTZFKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-3-16-8-10-17(11-9-16)23-19-14-18(21-15(2)22-19)20(25)24-12-6-4-5-7-13-24/h8-11,14H,3-7,12-13H2,1-2H3,(H,21,22,23).
What are the key properties of azepan-1-yl-[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]methanone?
azepan-1-yl-[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]methanone has a molecular weight of 338.46 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]methanone is sourced from PubChem (CID 112847776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).