4-N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine

C18H24BrN5 — CID 172902237

IUPAC4-N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
SMILESCN(C)c1nccc(NC2CCN(Cc3cccc(Br)c3)CC2)n1
InChIInChI=1S/C18H24BrN5/c1-23(2)18-20-9-6-17(22-18)21-16-7-10-24(11-8-16)13-14-4-3-5-15(19)12-14/h3-6,9,12,16H,7-8,10-11,13H2,1-2H3,(H,20,21,22)
InChIKeyWIBIZBSZKRVSRD-UHFFFAOYSA-N
MW390.33 g/mol
LogP3.38
Rot. Bonds5

About 4-N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine

4-N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine (PubChem CID 172902237) has the molecular formula C18H24BrN5 and a molecular weight of 390.33 g/mol. Its IUPAC name is 4-N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
PubChem CID172902237
Molecular FormulaC18H24BrN5
Molecular Weight390.33 g/mol
Exact Mass389.12
IUPAC Name4-N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
SMILESCN(C)c1nccc(NC2CCN(Cc3cccc(Br)c3)CC2)n1
InChIInChI=1S/C18H24BrN5/c1-23(2)18-20-9-6-17(22-18)21-16-7-10-24(11-8-16)13-14-4-3-5-15(19)12-14/h3-6,9,12,16H,7-8,10-11,13H2,1-2H3,(H,20,21,22)
InChIKeyWIBIZBSZKRVSRD-UHFFFAOYSA-N
XLogP3.38
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-[1-[(5-bromo-3-pyridinyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 126878454
4-N-[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 172905850
2-N,2-N-dimethyl-4-N-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 172900281
2-N,2-N-dimethyl-4-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 172904111
4-N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 172901558
6-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 171998555
4-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 139013055
2-N,4-N-bis(1-benzylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 117081882
4-N-[1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 172901710
N-(3-bromophenyl)-1-[(3-methylphenyl)methyl]piperidin-4-amine
CID 4035657
4-N-(1-benzylpiperidin-4-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 117092145
N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-2,2-dimethylpropanamide
CID 163349250

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine (CID 172902237) is 4-N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine is CN(C)c1nccc(NC2CCN(Cc3cccc(Br)c3)CC2)n1.
What is the InChIKey of 4-N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine?
The InChIKey is WIBIZBSZKRVSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN5/c1-23(2)18-20-9-6-17(22-18)21-16-7-10-24(11-8-16)13-14-4-3-5-15(19)12-14/h3-6,9,12,16H,7-8,10-11,13H2,1-2H3,(H,20,21,22).
What are the key properties of 4-N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine?
4-N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine has a molecular weight of 390.33 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 172902237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).