N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-quinolin-6-ylpyrimidin-4-amine

C23H22N4O — CID 127024721

IUPACN-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-quinolin-6-ylpyrimidin-4-amine
SMILESCOc1cccc([C@H](C)Nc2cc(-c3ccc4ncccc4c3)nc(C)n2)c1
InChIInChI=1S/C23H22N4O/c1-15(17-6-4-8-20(13-17)28-3)25-23-14-22(26-16(2)27-23)19-9-10-21-18(12-19)7-5-11-24-21/h4-15H,1-3H3,(H,25,26,27)/t15-/m0/s1
InChIKeyVLKSWRXWTRRDAZ-HNNXBMFYSA-N
MW370.46 g/mol
LogP5.18
Rot. Bonds5

About N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-quinolin-6-ylpyrimidin-4-amine

N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-quinolin-6-ylpyrimidin-4-amine (PubChem CID 127024721) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-quinolin-6-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-quinolin-6-ylpyrimidin-4-amine
PubChem CID127024721
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC NameN-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-quinolin-6-ylpyrimidin-4-amine
SMILESCOc1cccc([C@H](C)Nc2cc(-c3ccc4ncccc4c3)nc(C)n2)c1
InChIInChI=1S/C23H22N4O/c1-15(17-6-4-8-20(13-17)28-3)25-23-14-22(26-16(2)27-23)19-9-10-21-18(12-19)7-5-11-24-21/h4-15H,1-3H3,(H,25,26,27)/t15-/m0/s1
InChIKeyVLKSWRXWTRRDAZ-HNNXBMFYSA-N
XLogP5.18
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-quinolin-6-ylpyrimidin-4-amine?
The IUPAC name of N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-quinolin-6-ylpyrimidin-4-amine (CID 127024721) is N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-quinolin-6-ylpyrimidin-4-amine.
What is the SMILES notation for N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-quinolin-6-ylpyrimidin-4-amine?
The canonical SMILES for N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-quinolin-6-ylpyrimidin-4-amine is COc1cccc([C@H](C)Nc2cc(-c3ccc4ncccc4c3)nc(C)n2)c1.
What is the InChIKey of N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-quinolin-6-ylpyrimidin-4-amine?
The InChIKey is VLKSWRXWTRRDAZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22N4O/c1-15(17-6-4-8-20(13-17)28-3)25-23-14-22(26-16(2)27-23)19-9-10-21-18(12-19)7-5-11-24-21/h4-15H,1-3H3,(H,25,26,27)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-quinolin-6-ylpyrimidin-4-amine?
N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-quinolin-6-ylpyrimidin-4-amine has a molecular weight of 370.46 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-quinolin-6-ylpyrimidin-4-amine is sourced from PubChem (CID 127024721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).