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

C20H28N4O2 — CID 112922785

IUPAC4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-2-amine
SMILESCOc1ccc(CNc2nc(C)cc(N3CCCCCC3)n2)cc1OC
InChIInChI=1S/C20H28N4O2/c1-15-12-19(24-10-6-4-5-7-11-24)23-20(22-15)21-14-16-8-9-17(25-2)18(13-16)26-3/h8-9,12-13H,4-7,10-11,14H2,1-3H3,(H,21,22,23)
InChIKeyPJEBQXVIAAAMKM-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.79
Rot. Bonds6

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

4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-2-amine (PubChem CID 112922785) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-2-amine
PubChem CID112922785
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-2-amine
SMILESCOc1ccc(CNc2nc(C)cc(N3CCCCCC3)n2)cc1OC
InChIInChI=1S/C20H28N4O2/c1-15-12-19(24-10-6-4-5-7-11-24)23-20(22-15)21-14-16-8-9-17(25-2)18(13-16)26-3/h8-9,12-13H,4-7,10-11,14H2,1-3H3,(H,21,22,23)
InChIKeyPJEBQXVIAAAMKM-UHFFFAOYSA-N
XLogP3.79
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazin-3-amine
CID 112956396
N-[(2-methoxyphenyl)methyl]-4-methyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112909254
azepan-1-yl-[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]methanone
CID 109331752
[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322480
2-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112907124
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112870727
2-methoxy-5-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 121075469
5-chloro-2-methoxy-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 122294543
2-methoxy-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 122295080
6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 177395359
2-(azepan-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidin-4-amine
CID 112922536
2-methoxy-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 50945981

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-2-amine (CID 112922785) is 4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-2-amine is COc1ccc(CNc2nc(C)cc(N3CCCCCC3)n2)cc1OC.
What is the InChIKey of 4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-2-amine?
The InChIKey is PJEBQXVIAAAMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-15-12-19(24-10-6-4-5-7-11-24)23-20(22-15)21-14-16-8-9-17(25-2)18(13-16)26-3/h8-9,12-13H,4-7,10-11,14H2,1-3H3,(H,21,22,23).
What are the key properties of 4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-2-amine?
4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-2-amine has a molecular weight of 356.47 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 112922785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).