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

C15H18ClN3O2 — CID 81348880

IUPAC(1S)-1-(4-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine
SMILESCOc1ncnc(OC)c1CN[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClN3O2/c1-10(11-4-6-12(16)7-5-11)17-8-13-14(20-2)18-9-19-15(13)21-3/h4-7,9-10,17H,8H2,1-3H3/t10-/m0/s1
InChIKeyNSLDUFGQSLTNTC-JTQLQIEISA-N
MW307.78 g/mol
LogP3.00
Rot. Bonds6

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

(1S)-1-(4-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine (PubChem CID 81348880) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine
PubChem CID81348880
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name(1S)-1-(4-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine
SMILESCOc1ncnc(OC)c1CN[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClN3O2/c1-10(11-4-6-12(16)7-5-11)17-8-13-14(20-2)18-9-19-15(13)21-3/h4-7,9-10,17H,8H2,1-3H3/t10-/m0/s1
InChIKeyNSLDUFGQSLTNTC-JTQLQIEISA-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

1-(3-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine
CID 43552261
(1S)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 81369608
(1R)-N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 28738276
(1S)-1-(4-chlorophenyl)-N-(pyrimidin-2-ylmethyl)ethanamine
CID 81354039
1-(4-chlorophenyl)-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 43080713
(1R)-1-(4-chlorophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine
CID 30621148
(1S)-1-(4-chlorophenyl)-N-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 52765671
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-4-methoxybutan-2-amine
CID 64602597
N-[(2,6-dichlorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 66241780
(1R)-1-(4-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 81353293
(1R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 28517521
(1S)-1-(4-chlorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 81353359

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(4-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine (CID 81348880) is (1S)-1-(4-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine is COc1ncnc(OC)c1CN[C@@H](C)c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine?
The InChIKey is NSLDUFGQSLTNTC-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-10(11-4-6-12(16)7-5-11)17-8-13-14(20-2)18-9-19-15(13)21-3/h4-7,9-10,17H,8H2,1-3H3/t10-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine?
(1S)-1-(4-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 (1S)-1-(4-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]ethanamine is sourced from PubChem (CID 81348880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).