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

C18H24BrN5 — CID 171998623

IUPAC4-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,6-N,6-N-trimethylpyrimidine-4,6-diamine
SMILESCN(C)c1cc(N(C)C2CCN(Cc3cccc(Br)c3)C2)ncn1
InChIInChI=1S/C18H24BrN5/c1-22(2)17-10-18(21-13-20-17)23(3)16-7-8-24(12-16)11-14-5-4-6-15(19)9-14/h4-6,9-10,13,16H,7-8,11-12H2,1-3H3
InChIKeyDJSBQEWYGYUEGV-UHFFFAOYSA-N
MW390.33 g/mol
LogP3.02
Rot. Bonds5

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

4-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,6-N,6-N-trimethylpyrimidine-4,6-diamine (PubChem CID 171998623) has the molecular formula C18H24BrN5 and a molecular weight of 390.33 g/mol. Its IUPAC name is 4-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,6-N,6-N-trimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,6-N,6-N-trimethylpyrimidine-4,6-diamine
PubChem CID171998623
Molecular FormulaC18H24BrN5
Molecular Weight390.33 g/mol
Exact Mass389.12
IUPAC Name4-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,6-N,6-N-trimethylpyrimidine-4,6-diamine
SMILESCN(C)c1cc(N(C)C2CCN(Cc3cccc(Br)c3)C2)ncn1
InChIInChI=1S/C18H24BrN5/c1-22(2)17-10-18(21-13-20-17)23(3)16-7-8-24(12-16)11-14-5-4-6-15(19)9-14/h4-6,9-10,13,16H,7-8,11-12H2,1-3H3
InChIKeyDJSBQEWYGYUEGV-UHFFFAOYSA-N
XLogP3.02
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 171998555
N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-N,6-dimethylpyrimidin-4-amine
CID 171995913
4-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-4-N,6-N,6-N-trimethylpyrimidine-4,6-diamine
CID 171998496
4-N,6-N,6-N-trimethyl-4-N-[1-[(4-nitrophenyl)methyl]piperidin-3-yl]pyrimidine-4,6-diamine
CID 172893202
4-N,6-N,6-N-trimethyl-4-N-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]pyrimidine-4,6-diamine
CID 172881585
N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-N,6-dimethylpyrimidin-4-amine
CID 171996805
4-N-[1-[(5-bromo-3-pyridinyl)methyl]pyrrolidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 172901957
1-[(3-bromophenyl)methyl]-3-chloropyrrolidine
CID 63387822
5-bromo-2-[3-[[6-(dimethylamino)pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]benzonitrile
CID 171997781
(3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine
CID 172647705
4-N,6-N,6-N-trimethyl-4-N-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidin-3-yl]pyrimidine-4,6-diamine
CID 171997086
4-N,6-N,6-N-trimethyl-4-N-[1-(oxan-3-ylmethyl)pyrrolidin-3-yl]pyrimidine-4,6-diamine
CID 171993910

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,6-N,6-N-trimethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,6-N,6-N-trimethylpyrimidine-4,6-diamine (CID 171998623) is 4-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,6-N,6-N-trimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,6-N,6-N-trimethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,6-N,6-N-trimethylpyrimidine-4,6-diamine is CN(C)c1cc(N(C)C2CCN(Cc3cccc(Br)c3)C2)ncn1.
What is the InChIKey of 4-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,6-N,6-N-trimethylpyrimidine-4,6-diamine?
The InChIKey is DJSBQEWYGYUEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN5/c1-22(2)17-10-18(21-13-20-17)23(3)16-7-8-24(12-16)11-14-5-4-6-15(19)9-14/h4-6,9-10,13,16H,7-8,11-12H2,1-3H3.
What are the key properties of 4-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,6-N,6-N-trimethylpyrimidine-4,6-diamine?
4-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,6-N,6-N-trimethylpyrimidine-4,6-diamine has a molecular weight of 390.33 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,6-N,6-N-trimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 171998623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).