N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyrimidin-2-ylethane-1,2-diamine;hydrochloride

C16H23ClN4O — CID 6136

IUPACN'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyrimidin-2-ylethane-1,2-diamine;hydrochloride
SMILESCOc1ccc(CN(CCN(C)C)c2ncccn2)cc1.Cl
InChIInChI=1S/C16H22N4O.ClH/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14;/h4-10H,11-13H2,1-3H3;1H
InChIKeyHRYJPHOTGFERGT-UHFFFAOYSA-N
MW322.84 g/mol
LogP2.48
Rot. Bonds7

About N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyrimidin-2-ylethane-1,2-diamine;hydrochloride

N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyrimidin-2-ylethane-1,2-diamine;hydrochloride (PubChem CID 6136) has the molecular formula C16H23ClN4O and a molecular weight of 322.84 g/mol. Its IUPAC name is N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyrimidin-2-ylethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyrimidin-2-ylethane-1,2-diamine;hydrochloride
PubChem CID6136
Molecular FormulaC16H23ClN4O
Molecular Weight322.84 g/mol
Exact Mass322.16
IUPAC NameN'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyrimidin-2-ylethane-1,2-diamine;hydrochloride
SMILESCOc1ccc(CN(CCN(C)C)c2ncccn2)cc1.Cl
InChIInChI=1S/C16H22N4O.ClH/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14;/h4-10H,11-13H2,1-3H3;1H
InChIKeyHRYJPHOTGFERGT-UHFFFAOYSA-N
XLogP2.48
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyrimidin-2-ylethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyrimidin-2-ylethane-1,2-diamine;hydrochloride (CID 6136) is N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyrimidin-2-ylethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyrimidin-2-ylethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyrimidin-2-ylethane-1,2-diamine;hydrochloride is COc1ccc(CN(CCN(C)C)c2ncccn2)cc1.Cl.
What is the InChIKey of N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyrimidin-2-ylethane-1,2-diamine;hydrochloride?
The InChIKey is HRYJPHOTGFERGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O.ClH/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14;/h4-10H,11-13H2,1-3H3;1H.
What are the key properties of N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyrimidin-2-ylethane-1,2-diamine;hydrochloride?
N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyrimidin-2-ylethane-1,2-diamine;hydrochloride has a molecular weight of 322.84 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyrimidin-2-ylethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 6136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).