azepan-1-yl-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]methanone

C21H28N4O2 — CID 109331013

IUPACazepan-1-yl-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]methanone
SMILESCOc1cccc(CCNc2nc(C)cc(C(=O)N3CCCCCC3)n2)c1
InChIInChI=1S/C21H28N4O2/c1-16-14-19(20(26)25-12-5-3-4-6-13-25)24-21(23-16)22-11-10-17-8-7-9-18(15-17)27-2/h7-9,14-15H,3-6,10-13H2,1-2H3,(H,22,23,24)
InChIKeyQZXVMDXYCADAHJ-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.46
Rot. Bonds6

About azepan-1-yl-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]methanone

azepan-1-yl-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]methanone (PubChem CID 109331013) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is azepan-1-yl-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]methanone
PubChem CID109331013
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Nameazepan-1-yl-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]methanone
SMILESCOc1cccc(CCNc2nc(C)cc(C(=O)N3CCCCCC3)n2)c1
InChIInChI=1S/C21H28N4O2/c1-16-14-19(20(26)25-12-5-3-4-6-13-25)24-21(23-16)22-11-10-17-8-7-9-18(15-17)27-2/h7-9,14-15H,3-6,10-13H2,1-2H3,(H,22,23,24)
InChIKeyQZXVMDXYCADAHJ-UHFFFAOYSA-N
XLogP3.46
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(3-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322506
[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322458
[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322479
[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321773
azepan-1-yl-[4-[2-(3-methoxyphenyl)ethylamino]-2-pyridinyl]methanone
CID 109214460
[5-[2-(3-methoxyphenyl)ethylamino]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109181814
[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322449
1-[4-[6-[2-(3-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109367837
ethyl 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112921204
N-(4-fluorophenyl)-2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxamide
CID 109331030
[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322480
azepan-1-yl-[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]methanone
CID 109331752

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]methanone (CID 109331013) is azepan-1-yl-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]methanone is COc1cccc(CCNc2nc(C)cc(C(=O)N3CCCCCC3)n2)c1.
What is the InChIKey of azepan-1-yl-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]methanone?
The InChIKey is QZXVMDXYCADAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-16-14-19(20(26)25-12-5-3-4-6-13-25)24-21(23-16)22-11-10-17-8-7-9-18(15-17)27-2/h7-9,14-15H,3-6,10-13H2,1-2H3,(H,22,23,24).
What are the key properties of azepan-1-yl-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]methanone?
azepan-1-yl-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]methanone has a molecular weight of 368.48 g/mol, XLogP of 3.46, 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-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]methanone is sourced from PubChem (CID 109331013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).