6-(azepan-1-yl)-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]pyrimidin-4-amine

C26H30BrClN4 — CID 45268592

IUPAC6-(azepan-1-yl)-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]pyrimidin-4-amine
SMILESC[C@H](Nc1cc(N2CCCCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIInChI=1S/C26H30BrClN4/c1-19(31-25-17-26(30-18-29-25)32-13-4-2-3-5-14-32)24(21-7-6-8-22(27)16-21)15-20-9-11-23(28)12-10-20/h6-12,16-19,24H,2-5,13-15H2,1H3,(H,29,30,31)/t19-,24+/m0/s1
InChIKeyMTNNRBLKDSRESF-YADARESESA-N
MW513.91 g/mol
LogP7.10
Rot. Bonds7

About 6-(azepan-1-yl)-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]pyrimidin-4-amine

6-(azepan-1-yl)-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]pyrimidin-4-amine (PubChem CID 45268592) has the molecular formula C26H30BrClN4 and a molecular weight of 513.91 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]pyrimidin-4-amine
PubChem CID45268592
Molecular FormulaC26H30BrClN4
Molecular Weight513.91 g/mol
Exact Mass512.13
IUPAC Name6-(azepan-1-yl)-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]pyrimidin-4-amine
SMILESC[C@H](Nc1cc(N2CCCCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIInChI=1S/C26H30BrClN4/c1-19(31-25-17-26(30-18-29-25)32-13-4-2-3-5-14-32)24(21-7-6-8-22(27)16-21)15-20-9-11-23(28)12-10-20/h6-12,16-19,24H,2-5,13-15H2,1H3,(H,29,30,31)/t19-,24+/m0/s1
InChIKeyMTNNRBLKDSRESF-YADARESESA-N
XLogP7.10
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.91
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-cyclohexylpyrimidine-4,6-diamine
CID 45272804
N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-cyclopentylpyrimidin-4-amine
CID 45270287
4-N-[(2S,3S)-2-(3-bromophenyl)-1-(4-chlorophenyl)pentan-3-yl]-6-N-cyclohexylpyrimidine-4,6-diamine
CID 45272836
N-[(4-chlorophenyl)methyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 112856024
N-[(3-bromophenyl)methyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 133304157
N-(1-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine
CID 112856019
6-(azepan-1-yl)-N-(1-phenylethyl)pyrimidin-4-amine
CID 112859333
2-(4-chlorophenyl)-N-(6-piperidin-1-ylpyrimidin-4-yl)acetamide
CID 90544473
6-N-[(2S)-2-(3-bromophenyl)-3-(4-chlorophenyl)propyl]-4-N-cyclopentylpyrimidine-4,6-diamine
CID 45272867
N-[1-(2-bromophenyl)ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 133290454
1-(3-bromophenyl)-2-(4-chlorophenyl)-N-methylethanamine
CID 60818143
1-(3-bromophenyl)-2-(4-chlorophenyl)ethanamine
CID 60819329

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]pyrimidin-4-amine?
The IUPAC name of 6-(azepan-1-yl)-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]pyrimidin-4-amine (CID 45268592) is 6-(azepan-1-yl)-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-(azepan-1-yl)-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]pyrimidin-4-amine?
The canonical SMILES for 6-(azepan-1-yl)-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]pyrimidin-4-amine is C[C@H](Nc1cc(N2CCCCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1.
What is the InChIKey of 6-(azepan-1-yl)-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]pyrimidin-4-amine?
The InChIKey is MTNNRBLKDSRESF-YADARESESA-N. The full InChI is InChI=1S/C26H30BrClN4/c1-19(31-25-17-26(30-18-29-25)32-13-4-2-3-5-14-32)24(21-7-6-8-22(27)16-21)15-20-9-11-23(28)12-10-20/h6-12,16-19,24H,2-5,13-15H2,1H3,(H,29,30,31)/t19-,24+/m0/s1.
What are the key properties of 6-(azepan-1-yl)-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]pyrimidin-4-amine?
6-(azepan-1-yl)-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]pyrimidin-4-amine has a molecular weight of 513.91 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]pyrimidin-4-amine is sourced from PubChem (CID 45268592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).