1-[(6R)-4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

C20H28N4O2 — CID 99927971

IUPAC1-[(6R)-4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc(-c2ncc(CN3CCOC[C@H](CN(C)C)C3)cn2)cc1
InChIInChI=1S/C20H28N4O2/c1-23(2)12-17-14-24(8-9-26-15-17)13-16-10-21-20(22-11-16)18-4-6-19(25-3)7-5-18/h4-7,10-11,17H,8-9,12-15H2,1-3H3/t17-/m1/s1
InChIKeyLMIHQJFJTNSRMA-QGZVFWFLSA-N
MW356.47 g/mol
LogP2.16
Rot. Bonds6

About 1-[(6R)-4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

1-[(6R)-4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine (PubChem CID 99927971) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[(6R)-4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(6R)-4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
PubChem CID99927971
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1-[(6R)-4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc(-c2ncc(CN3CCOC[C@H](CN(C)C)C3)cn2)cc1
InChIInChI=1S/C20H28N4O2/c1-23(2)12-17-14-24(8-9-26-15-17)13-16-10-21-20(22-11-16)18-4-6-19(25-3)7-5-18/h4-7,10-11,17H,8-9,12-15H2,1-3H3/t17-/m1/s1
InChIKeyLMIHQJFJTNSRMA-QGZVFWFLSA-N
XLogP2.16
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(6R)-4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine with MolForge

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Launch Full Analysis

Related Compounds

N-ethyl-N-[[(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]methyl]ethanamine
CID 92590963
4-[3-[2-(4-methoxyphenyl)pyrimidin-5-yl]propyl]morpholine
CID 170871376
1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]azepan-4-amine
CID 74232657
1-[(6R)-4-[(3-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
CID 99946229
3-[4-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol
CID 99931690
3-[4-[[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol
CID 77085058
1-[(6S)-4-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
CID 95728687
N,N-dimethyl-1-[4-[(5-propylfuran-2-yl)methyl]-1,4-oxazepan-6-yl]methanamine
CID 56914710
2-(4-methoxyphenyl)-5-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]pyrimidine
CID 74250827
ethyl 4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperazine-1-carboxylate
CID 91776475
1-[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-N-methylmethanamine
CID 42094947
6-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-oxazepane
CID 155983978

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(6R)-4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine (CID 99927971) is 1-[(6R)-4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(6R)-4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(6R)-4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine is COc1ccc(-c2ncc(CN3CCOC[C@H](CN(C)C)C3)cn2)cc1.
What is the InChIKey of 1-[(6R)-4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The InChIKey is LMIHQJFJTNSRMA-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-23(2)12-17-14-24(8-9-26-15-17)13-16-10-21-20(22-11-16)18-4-6-19(25-3)7-5-18/h4-7,10-11,17H,8-9,12-15H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[(6R)-4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
1-[(6R)-4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine has a molecular weight of 356.47 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 99927971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).