1-(3-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine

C15H18ClN3O2 — CID 43552261

IUPAC1-(3-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine
SMILESCOc1ncnc(OC)c1CNC(C)c1cccc(Cl)c1
InChIInChI=1S/C15H18ClN3O2/c1-10(11-5-4-6-12(16)7-11)17-8-13-14(20-2)18-9-19-15(13)21-3/h4-7,9-10,17H,8H2,1-3H3
InChIKeyGMSYMGQZPVUSBQ-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.00
Rot. Bonds6

About 1-(3-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine

1-(3-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine (PubChem CID 43552261) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine
PubChem CID43552261
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name1-(3-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine
SMILESCOc1ncnc(OC)c1CNC(C)c1cccc(Cl)c1
InChIInChI=1S/C15H18ClN3O2/c1-10(11-5-4-6-12(16)7-11)17-8-13-14(20-2)18-9-19-15(13)21-3/h4-7,9-10,17H,8H2,1-3H3
InChIKeyGMSYMGQZPVUSBQ-UHFFFAOYSA-N
XLogP3.00
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 81369608
(1S)-1-(4-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine
CID 81348880
(1S)-1-(3-chlorophenyl)-N-[(2,6-dichlorophenyl)methyl]ethanamine
CID 30052784
1-(3-chlorophenyl)-N-[(6-methoxy-2-pyridinyl)methyl]ethanamine
CID 63986667
1-(3-chlorophenyl)-N-[(3,5-dimethoxyphenyl)methyl]ethanamine
CID 43078961
(1R)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 28649459
(1S)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 28649457
1-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 43080024
(1R)-1-(3-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791968
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethoxyethanamine
CID 81366163
(1S)-1-(3-chlorophenyl)-N-(pyrazin-2-ylmethyl)ethanamine
CID 81366845
1-(3-chlorophenyl)-N-[(2-chlorophenyl)methyl]ethanamine
CID 43178091

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine?
The IUPAC name of 1-(3-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine (CID 43552261) is 1-(3-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine?
The canonical SMILES for 1-(3-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine is COc1ncnc(OC)c1CNC(C)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine?
The InChIKey is GMSYMGQZPVUSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-10(11-5-4-6-12(16)7-11)17-8-13-14(20-2)18-9-19-15(13)21-3/h4-7,9-10,17H,8H2,1-3H3.
What are the key properties of 1-(3-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine?
1-(3-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine has a molecular weight of 307.78 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine is sourced from PubChem (CID 43552261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).