N'-[(4-bromophenyl)methyl]-N,N-dimethyl-N'-(6-methylpyrimidin-4-yl)ethane-1,2-diamine

C16H21BrN4 — CID 3065777

IUPACN'-[(4-bromophenyl)methyl]-N,N-dimethyl-N'-(6-methylpyrimidin-4-yl)ethane-1,2-diamine
SMILESCc1cc(N(CCN(C)C)Cc2ccc(Br)cc2)ncn1
InChIInChI=1S/C16H21BrN4/c1-13-10-16(19-12-18-13)21(9-8-20(2)3)11-14-4-6-15(17)7-5-14/h4-7,10,12H,8-9,11H2,1-3H3
InChIKeyZKQMKFUGFPVGKQ-UHFFFAOYSA-N
MW349.28 g/mol
LogP3.12
Rot. Bonds6

About N'-[(4-bromophenyl)methyl]-N,N-dimethyl-N'-(6-methylpyrimidin-4-yl)ethane-1,2-diamine

N'-[(4-bromophenyl)methyl]-N,N-dimethyl-N'-(6-methylpyrimidin-4-yl)ethane-1,2-diamine (PubChem CID 3065777) has the molecular formula C16H21BrN4 and a molecular weight of 349.28 g/mol. Its IUPAC name is N'-[(4-bromophenyl)methyl]-N,N-dimethyl-N'-(6-methylpyrimidin-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4-bromophenyl)methyl]-N,N-dimethyl-N'-(6-methylpyrimidin-4-yl)ethane-1,2-diamine
PubChem CID3065777
Molecular FormulaC16H21BrN4
Molecular Weight349.28 g/mol
Exact Mass348.09
IUPAC NameN'-[(4-bromophenyl)methyl]-N,N-dimethyl-N'-(6-methylpyrimidin-4-yl)ethane-1,2-diamine
SMILESCc1cc(N(CCN(C)C)Cc2ccc(Br)cc2)ncn1
InChIInChI=1S/C16H21BrN4/c1-13-10-16(19-12-18-13)21(9-8-20(2)3)11-14-4-6-15(17)7-5-14/h4-7,10,12H,8-9,11H2,1-3H3
InChIKeyZKQMKFUGFPVGKQ-UHFFFAOYSA-N
XLogP3.12
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromophenyl)methyl]-N,N-dimethyl-N'-(6-methylpyrimidin-4-yl)ethane-1,2-diamine?
The IUPAC name of N'-[(4-bromophenyl)methyl]-N,N-dimethyl-N'-(6-methylpyrimidin-4-yl)ethane-1,2-diamine (CID 3065777) is N'-[(4-bromophenyl)methyl]-N,N-dimethyl-N'-(6-methylpyrimidin-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(4-bromophenyl)methyl]-N,N-dimethyl-N'-(6-methylpyrimidin-4-yl)ethane-1,2-diamine?
The canonical SMILES for N'-[(4-bromophenyl)methyl]-N,N-dimethyl-N'-(6-methylpyrimidin-4-yl)ethane-1,2-diamine is Cc1cc(N(CCN(C)C)Cc2ccc(Br)cc2)ncn1.
What is the InChIKey of N'-[(4-bromophenyl)methyl]-N,N-dimethyl-N'-(6-methylpyrimidin-4-yl)ethane-1,2-diamine?
The InChIKey is ZKQMKFUGFPVGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4/c1-13-10-16(19-12-18-13)21(9-8-20(2)3)11-14-4-6-15(17)7-5-14/h4-7,10,12H,8-9,11H2,1-3H3.
What are the key properties of N'-[(4-bromophenyl)methyl]-N,N-dimethyl-N'-(6-methylpyrimidin-4-yl)ethane-1,2-diamine?
N'-[(4-bromophenyl)methyl]-N,N-dimethyl-N'-(6-methylpyrimidin-4-yl)ethane-1,2-diamine has a molecular weight of 349.28 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-bromophenyl)methyl]-N,N-dimethyl-N'-(6-methylpyrimidin-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 3065777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).