1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]azepan-4-amine

C18H24N4O — CID 74232657

IUPAC1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]azepan-4-amine
SMILESCOc1ccc(-c2ncc(CN3CCCC(N)CC3)cn2)cc1
InChIInChI=1S/C18H24N4O/c1-23-17-6-4-15(5-7-17)18-20-11-14(12-21-18)13-22-9-2-3-16(19)8-10-22/h4-7,11-12,16H,2-3,8-10,13,19H2,1H3
InChIKeyTURAZHHLXMCHAT-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.47
Rot. Bonds4

About 1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]azepan-4-amine

1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]azepan-4-amine (PubChem CID 74232657) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]azepan-4-amine.

Molecular Properties

Compound Name1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]azepan-4-amine
PubChem CID74232657
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]azepan-4-amine
SMILESCOc1ccc(-c2ncc(CN3CCCC(N)CC3)cn2)cc1
InChIInChI=1S/C18H24N4O/c1-23-17-6-4-15(5-7-17)18-20-11-14(12-21-18)13-22-9-2-3-16(19)8-10-22/h4-7,11-12,16H,2-3,8-10,13,19H2,1H3
InChIKeyTURAZHHLXMCHAT-UHFFFAOYSA-N
XLogP2.47
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-N-[[(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]methyl]ethanamine
CID 92590963
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-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-amine;hydrochloride
CID 119908822
1-cyclohexyl-4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperazin-2-one
CID 46963062
3-[[1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-4-yl]methyl]-N,1-dimethylpyrazole-4-carboxamide
CID 92637664
[1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 45220380
[(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 42122412
1-[(6R)-4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
CID 99927971
1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-amine;hydrochloride
CID 119041063
4-[3-[2-(4-methoxyphenyl)pyrimidin-5-yl]propyl]morpholine
CID 170871376
(3R)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-amine;hydrochloride
CID 119905454

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]azepan-4-amine?
The IUPAC name of 1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]azepan-4-amine (CID 74232657) is 1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]azepan-4-amine.
What is the SMILES notation for 1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]azepan-4-amine?
The canonical SMILES for 1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]azepan-4-amine is COc1ccc(-c2ncc(CN3CCCC(N)CC3)cn2)cc1.
What is the InChIKey of 1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]azepan-4-amine?
The InChIKey is TURAZHHLXMCHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-23-17-6-4-15(5-7-17)18-20-11-14(12-21-18)13-22-9-2-3-16(19)8-10-22/h4-7,11-12,16H,2-3,8-10,13,19H2,1H3.
What are the key properties of 1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]azepan-4-amine?
1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]azepan-4-amine has a molecular weight of 312.42 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]azepan-4-amine is sourced from PubChem (CID 74232657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).