6-N-[(2S)-2-(3-bromophenyl)-3-(4-chlorophenyl)propyl]-4-N-cyclopentylpyrimidine-4,6-diamine

C24H26BrClN4 — CID 45272867

IUPAC6-N-[(2S)-2-(3-bromophenyl)-3-(4-chlorophenyl)propyl]-4-N-cyclopentylpyrimidine-4,6-diamine
SMILESClc1ccc(C[C@H](CNc2cc(NC3CCCC3)ncn2)c2cccc(Br)c2)cc1
InChIInChI=1S/C24H26BrClN4/c25-20-5-3-4-18(13-20)19(12-17-8-10-21(26)11-9-17)15-27-23-14-24(29-16-28-23)30-22-6-1-2-7-22/h3-5,8-11,13-14,16,19,22H,1-2,6-7,12,15H2,(H2,27,28,29,30)/t19-/m1/s1
InChIKeyFMPLBYOVGRLLFT-LJQANCHMSA-N
MW485.86 g/mol
LogP6.69
Rot. Bonds8

About 6-N-[(2S)-2-(3-bromophenyl)-3-(4-chlorophenyl)propyl]-4-N-cyclopentylpyrimidine-4,6-diamine

6-N-[(2S)-2-(3-bromophenyl)-3-(4-chlorophenyl)propyl]-4-N-cyclopentylpyrimidine-4,6-diamine (PubChem CID 45272867) has the molecular formula C24H26BrClN4 and a molecular weight of 485.86 g/mol. Its IUPAC name is 6-N-[(2S)-2-(3-bromophenyl)-3-(4-chlorophenyl)propyl]-4-N-cyclopentylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(2S)-2-(3-bromophenyl)-3-(4-chlorophenyl)propyl]-4-N-cyclopentylpyrimidine-4,6-diamine
PubChem CID45272867
Molecular FormulaC24H26BrClN4
Molecular Weight485.86 g/mol
Exact Mass484.10
IUPAC Name6-N-[(2S)-2-(3-bromophenyl)-3-(4-chlorophenyl)propyl]-4-N-cyclopentylpyrimidine-4,6-diamine
SMILESClc1ccc(C[C@H](CNc2cc(NC3CCCC3)ncn2)c2cccc(Br)c2)cc1
InChIInChI=1S/C24H26BrClN4/c25-20-5-3-4-18(13-20)19(12-17-8-10-21(26)11-9-17)15-27-23-14-24(29-16-28-23)30-22-6-1-2-7-22/h3-5,8-11,13-14,16,19,22H,1-2,6-7,12,15H2,(H2,27,28,29,30)/t19-/m1/s1
InChIKeyFMPLBYOVGRLLFT-LJQANCHMSA-N
XLogP6.69
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.86
LogP ≤ 56.69
H-Bond Donors ≤ 52
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
4-N-[(2S,3S)-2-(3-bromophenyl)-1-(4-chlorophenyl)pentan-3-yl]-6-N-cyclohexylpyrimidine-4,6-diamine
CID 45272836
N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-cyclopentylpyrimidin-4-amine
CID 45270287
6-(azepan-1-yl)-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]pyrimidin-4-amine
CID 45268592
1-(3-bromophenyl)-2-(4-chlorophenyl)ethanamine
CID 60819329
3-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]-2-pyridin-3-ylpropan-1-ol
CID 136547796
4-N-(3-bromophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-diamine
CID 112860035
4-N-cyclopentyl-6-N-[2-(2,4-dichlorophenyl)ethyl]pyrimidine-4,6-diamine
CID 112855896
1-(3-bromophenyl)-2-(4-chlorophenyl)-N-methylethanamine
CID 60818143
[1-(3-bromophenyl)-2-(4-chlorophenyl)ethyl]hydrazine
CID 105198151
4-N-cyclohexyl-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine
CID 112856201
4-N-cycloheptyl-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112859063

Frequently Asked Questions

What is the IUPAC name of 6-N-[(2S)-2-(3-bromophenyl)-3-(4-chlorophenyl)propyl]-4-N-cyclopentylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(2S)-2-(3-bromophenyl)-3-(4-chlorophenyl)propyl]-4-N-cyclopentylpyrimidine-4,6-diamine (CID 45272867) is 6-N-[(2S)-2-(3-bromophenyl)-3-(4-chlorophenyl)propyl]-4-N-cyclopentylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(2S)-2-(3-bromophenyl)-3-(4-chlorophenyl)propyl]-4-N-cyclopentylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(2S)-2-(3-bromophenyl)-3-(4-chlorophenyl)propyl]-4-N-cyclopentylpyrimidine-4,6-diamine is Clc1ccc(C[C@H](CNc2cc(NC3CCCC3)ncn2)c2cccc(Br)c2)cc1.
What is the InChIKey of 6-N-[(2S)-2-(3-bromophenyl)-3-(4-chlorophenyl)propyl]-4-N-cyclopentylpyrimidine-4,6-diamine?
The InChIKey is FMPLBYOVGRLLFT-LJQANCHMSA-N. The full InChI is InChI=1S/C24H26BrClN4/c25-20-5-3-4-18(13-20)19(12-17-8-10-21(26)11-9-17)15-27-23-14-24(29-16-28-23)30-22-6-1-2-7-22/h3-5,8-11,13-14,16,19,22H,1-2,6-7,12,15H2,(H2,27,28,29,30)/t19-/m1/s1.
What are the key properties of 6-N-[(2S)-2-(3-bromophenyl)-3-(4-chlorophenyl)propyl]-4-N-cyclopentylpyrimidine-4,6-diamine?
6-N-[(2S)-2-(3-bromophenyl)-3-(4-chlorophenyl)propyl]-4-N-cyclopentylpyrimidine-4,6-diamine has a molecular weight of 485.86 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(2S)-2-(3-bromophenyl)-3-(4-chlorophenyl)propyl]-4-N-cyclopentylpyrimidine-4,6-diamine is sourced from PubChem (CID 45272867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).