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

C25H27BrClN3 — CID 45270287

IUPACN-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-cyclopentylpyrimidin-4-amine
SMILESC[C@H](Nc1cc(C2CCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIInChI=1S/C25H27BrClN3/c1-17(30-25-15-24(28-16-29-25)19-5-2-3-6-19)23(20-7-4-8-21(26)14-20)13-18-9-11-22(27)12-10-18/h4,7-12,14-17,19,23H,2-3,5-6,13H2,1H3,(H,28,29,30)/t17-,23+/m0/s1
InChIKeySJNGWXSQPGKAAP-GAJHUEQPSA-N
MW484.87 g/mol
LogP7.38
Rot. Bonds7

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

N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-cyclopentylpyrimidin-4-amine (PubChem CID 45270287) has the molecular formula C25H27BrClN3 and a molecular weight of 484.87 g/mol. Its IUPAC name is N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-cyclopentylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-cyclopentylpyrimidin-4-amine
PubChem CID45270287
Molecular FormulaC25H27BrClN3
Molecular Weight484.87 g/mol
Exact Mass483.11
IUPAC NameN-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-cyclopentylpyrimidin-4-amine
SMILESC[C@H](Nc1cc(C2CCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIInChI=1S/C25H27BrClN3/c1-17(30-25-15-24(28-16-29-25)19-5-2-3-6-19)23(20-7-4-8-21(26)14-20)13-18-9-11-22(27)12-10-18/h4,7-12,14-17,19,23H,2-3,5-6,13H2,1H3,(H,28,29,30)/t17-,23+/m0/s1
InChIKeySJNGWXSQPGKAAP-GAJHUEQPSA-N
XLogP7.38
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.87
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
6-(azepan-1-yl)-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]pyrimidin-4-amine
CID 45268592
4-N-[(2S,3S)-2-(3-bromophenyl)-1-(4-chlorophenyl)pentan-3-yl]-6-N-cyclohexylpyrimidine-4,6-diamine
CID 45272836
6-N-[(2S)-2-(3-bromophenyl)-3-(4-chlorophenyl)propyl]-4-N-cyclopentylpyrimidine-4,6-diamine
CID 45272867
6-cyclopentyl-N-propan-2-ylpyrimidin-4-amine
CID 126848182
1-(3-bromophenyl)-2-(4-chlorophenyl)-N-methylethanamine
CID 60818143
1-(3-bromophenyl)-2-(4-chlorophenyl)ethanamine
CID 60819329
[1-(3-bromophenyl)-2-(4-chlorophenyl)ethyl]hydrazine
CID 105198151
4-N-[1-(3-bromophenyl)ethyl]-6-N-methylpyrimidine-4,6-diamine
CID 80808089
3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one
CID 11473183
4-N-(3-bromophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-diamine
CID 112860035
3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile
CID 142807526

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-cyclopentylpyrimidin-4-amine?
The IUPAC name of N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-cyclopentylpyrimidin-4-amine (CID 45270287) is N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-cyclopentylpyrimidin-4-amine.
What is the SMILES notation for N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-cyclopentylpyrimidin-4-amine?
The canonical SMILES for N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-cyclopentylpyrimidin-4-amine is C[C@H](Nc1cc(C2CCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1.
What is the InChIKey of N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-cyclopentylpyrimidin-4-amine?
The InChIKey is SJNGWXSQPGKAAP-GAJHUEQPSA-N. The full InChI is InChI=1S/C25H27BrClN3/c1-17(30-25-15-24(28-16-29-25)19-5-2-3-6-19)23(20-7-4-8-21(26)14-20)13-18-9-11-22(27)12-10-18/h4,7-12,14-17,19,23H,2-3,5-6,13H2,1H3,(H,28,29,30)/t17-,23+/m0/s1.
What are the key properties of N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-cyclopentylpyrimidin-4-amine?
N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-cyclopentylpyrimidin-4-amine has a molecular weight of 484.87 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-cyclopentylpyrimidin-4-amine is sourced from PubChem (CID 45270287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).