methyl 3-[1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxybenzoate

C20H26N4O3 — CID 146215409

IUPACmethyl 3-[1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(C2CCCCCN2c2cc(C)nc(N)n2)c1
InChIInChI=1S/C20H26N4O3/c1-13-11-18(23-20(21)22-13)24-10-6-4-5-7-16(24)15-12-14(19(25)27-3)8-9-17(15)26-2/h8-9,11-12,16H,4-7,10H2,1-3H3,(H2,21,22,23)
InChIKeyQJLPJMZBAZSWCV-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.28
Rot. Bonds4

About methyl 3-[1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxybenzoate

methyl 3-[1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxybenzoate (PubChem CID 146215409) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl 3-[1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxybenzoate
PubChem CID146215409
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Namemethyl 3-[1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(C2CCCCCN2c2cc(C)nc(N)n2)c1
InChIInChI=1S/C20H26N4O3/c1-13-11-18(23-20(21)22-13)24-10-6-4-5-7-16(24)15-12-14(19(25)27-3)8-9-17(15)26-2/h8-9,11-12,16H,4-7,10H2,1-3H3,(H2,21,22,23)
InChIKeyQJLPJMZBAZSWCV-UHFFFAOYSA-N
XLogP3.28
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxybenzoate with MolForge

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Related Compounds

3-[(2R)-1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxyphenol
CID 146193661
3-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxyphenol
CID 146214854
4-[(2R)-2-(2-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine
CID 146193903
4-[2-(2,5-dimethoxy-4-pyridinyl)azepan-1-yl]-6-methylpyrimidin-2-amine
CID 146193899
4-[(2S)-2-(2-fluoro-5-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine
CID 146193634
4-[(2R)-2-(2-chloro-5-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine
CID 146193610
4-methyl-6-[2-(2-methylphenyl)azepan-1-yl]pyrimidin-2-amine
CID 146215377
4-[(3R)-3-(2,5-dimethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146193690
4-[(2R)-2-(2-cyclopropyl-4-fluorophenyl)azepan-1-yl]-6-methylpyrimidin-2-amine
CID 146214825
4-[2-(2-ethyl-5-fluorophenyl)azepan-1-yl]-6-methylpyrimidin-2-amine
CID 167006672
[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-2-yl]methanol
CID 112726024
2-(methoxymethyl)-4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine
CID 119032937

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxybenzoate (CID 146215409) is methyl 3-[1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(C2CCCCCN2c2cc(C)nc(N)n2)c1.
What is the InChIKey of methyl 3-[1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxybenzoate?
The InChIKey is QJLPJMZBAZSWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-13-11-18(23-20(21)22-13)24-10-6-4-5-7-16(24)15-12-14(19(25)27-3)8-9-17(15)26-2/h8-9,11-12,16H,4-7,10H2,1-3H3,(H2,21,22,23).
What are the key properties of methyl 3-[1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxybenzoate?
methyl 3-[1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxybenzoate has a molecular weight of 370.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxybenzoate is sourced from PubChem (CID 146215409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).