2-(azepan-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidin-4-amine

C21H30N4O2 — CID 112922536

IUPAC2-(azepan-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidin-4-amine
SMILESCOc1ccc(CCNc2cc(C)nc(N3CCCCCC3)n2)cc1OC
InChIInChI=1S/C21H30N4O2/c1-16-14-20(24-21(23-16)25-12-6-4-5-7-13-25)22-11-10-17-8-9-18(26-2)19(15-17)27-3/h8-9,14-15H,4-7,10-13H2,1-3H3,(H,22,23,24)
InChIKeyJXUFXXBSPUKHQX-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.84
Rot. Bonds7

About 2-(azepan-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidin-4-amine

2-(azepan-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidin-4-amine (PubChem CID 112922536) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidin-4-amine
PubChem CID112922536
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name2-(azepan-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidin-4-amine
SMILESCOc1ccc(CCNc2cc(C)nc(N3CCCCCC3)n2)cc1OC
InChIInChI=1S/C21H30N4O2/c1-16-14-20(24-21(23-16)25-12-6-4-5-7-13-25)22-11-10-17-8-9-18(26-2)19(15-17)27-3/h8-9,14-15H,4-7,10-13H2,1-3H3,(H,22,23,24)
InChIKeyJXUFXXBSPUKHQX-UHFFFAOYSA-N
XLogP3.84
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112910903
N-[2-(2-methoxyphenyl)ethyl]-6-methyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112910186
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine
CID 112941280
N-(2-methoxyethyl)-6-methyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112910154
4-[2-[[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112922508
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N,2-N-diethyl-6-methylpyrimidine-2,4-diamine
CID 112922529
N-ethyl-6-methyl-2-piperidin-1-ylpyrimidin-4-amine
CID 62190895
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112896931
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dimethylpyrimidin-2-amine;hydrochloride
CID 2969423
N-[2-(2-methoxyphenyl)ethyl]-6-methyl-2-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112920951
4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-2-amine
CID 112922785
4-N-[2-(cyclohexen-1-yl)ethyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112869368

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidin-4-amine?
The IUPAC name of 2-(azepan-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidin-4-amine (CID 112922536) is 2-(azepan-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(azepan-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-(azepan-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidin-4-amine is COc1ccc(CCNc2cc(C)nc(N3CCCCCC3)n2)cc1OC.
What is the InChIKey of 2-(azepan-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidin-4-amine?
The InChIKey is JXUFXXBSPUKHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-16-14-20(24-21(23-16)25-12-6-4-5-7-13-25)22-11-10-17-8-9-18(26-2)19(15-17)27-3/h8-9,14-15H,4-7,10-13H2,1-3H3,(H,22,23,24).
What are the key properties of 2-(azepan-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidin-4-amine?
2-(azepan-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidin-4-amine has a molecular weight of 370.50 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 112922536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).