6-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine

C17H22BrN5 — CID 171998555

IUPAC6-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
SMILESCN(C)c1cc(NC2CCN(Cc3cccc(Br)c3)C2)ncn1
InChIInChI=1S/C17H22BrN5/c1-22(2)17-9-16(19-12-20-17)21-15-6-7-23(11-15)10-13-4-3-5-14(18)8-13/h3-5,8-9,12,15H,6-7,10-11H2,1-2H3,(H,19,20,21)
InChIKeyHLFRRWIDBMOIPL-UHFFFAOYSA-N
MW376.30 g/mol
LogP2.99
Rot. Bonds5

About 6-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine

6-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine (PubChem CID 171998555) has the molecular formula C17H22BrN5 and a molecular weight of 376.30 g/mol. Its IUPAC name is 6-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
PubChem CID171998555
Molecular FormulaC17H22BrN5
Molecular Weight376.30 g/mol
Exact Mass375.11
IUPAC Name6-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
SMILESCN(C)c1cc(NC2CCN(Cc3cccc(Br)c3)C2)ncn1
InChIInChI=1S/C17H22BrN5/c1-22(2)17-9-16(19-12-20-17)21-15-6-7-23(11-15)10-13-4-3-5-14(18)8-13/h3-5,8-9,12,15H,6-7,10-11H2,1-2H3,(H,19,20,21)
InChIKeyHLFRRWIDBMOIPL-UHFFFAOYSA-N
XLogP2.99
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 171998734
N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 171998614
4-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,6-N,6-N-trimethylpyrimidine-4,6-diamine
CID 171998623
6-N-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 172893220
6-N-[1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 171999428
4-N,4-N-dimethyl-6-N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyrimidine-4,6-diamine
CID 171998479
4-N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 172902237
2-[[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]-5-methoxypyran-4-one
CID 172882389
N-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine
CID 171998529
2-[[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]benzonitrile
CID 172901514
4-N,4-N-dimethyl-6-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine
CID 126877477
6-methyl-N-[1-[(3-methylphenyl)methyl]piperidin-3-yl]pyrimidin-4-amine
CID 171998279

Frequently Asked Questions

What is the IUPAC name of 6-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine (CID 171998555) is 6-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine is CN(C)c1cc(NC2CCN(Cc3cccc(Br)c3)C2)ncn1.
What is the InChIKey of 6-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine?
The InChIKey is HLFRRWIDBMOIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN5/c1-22(2)17-9-16(19-12-20-17)21-15-6-7-23(11-15)10-13-4-3-5-14(18)8-13/h3-5,8-9,12,15H,6-7,10-11H2,1-2H3,(H,19,20,21).
What are the key properties of 6-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine?
6-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine has a molecular weight of 376.30 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 171998555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).