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

C26H30BrClN4 — CID 45272804

IUPAC4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-cyclohexylpyrimidine-4,6-diamine
SMILESC[C@H](Nc1cc(NC2CCCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIInChI=1S/C26H30BrClN4/c1-18(31-25-16-26(30-17-29-25)32-23-8-3-2-4-9-23)24(20-6-5-7-21(27)15-20)14-19-10-12-22(28)13-11-19/h5-7,10-13,15-18,23-24H,2-4,8-9,14H2,1H3,(H2,29,30,31,32)/t18-,24+/m0/s1
InChIKeyKTTNGTCCTJDBIM-MHECFPHRSA-N
MW513.91 g/mol
LogP7.46
Rot. Bonds8

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

4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-cyclohexylpyrimidine-4,6-diamine (PubChem CID 45272804) has the molecular formula C26H30BrClN4 and a molecular weight of 513.91 g/mol. Its IUPAC name is 4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-cyclohexylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-cyclohexylpyrimidine-4,6-diamine
PubChem CID45272804
Molecular FormulaC26H30BrClN4
Molecular Weight513.91 g/mol
Exact Mass512.13
IUPAC Name4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-cyclohexylpyrimidine-4,6-diamine
SMILESC[C@H](Nc1cc(NC2CCCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIInChI=1S/C26H30BrClN4/c1-18(31-25-16-26(30-17-29-25)32-23-8-3-2-4-9-23)24(20-6-5-7-21(27)15-20)14-19-10-12-22(28)13-11-19/h5-7,10-13,15-18,23-24H,2-4,8-9,14H2,1H3,(H2,29,30,31,32)/t18-,24+/m0/s1
InChIKeyKTTNGTCCTJDBIM-MHECFPHRSA-N
XLogP7.46
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.91
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
6-N-[(2S)-2-(3-bromophenyl)-3-(4-chlorophenyl)propyl]-4-N-cyclopentylpyrimidine-4,6-diamine
CID 45272867
1-(3-bromophenyl)-2-(4-chlorophenyl)-N-methylethanamine
CID 60818143
1-(3-bromophenyl)-2-(4-chlorophenyl)ethanamine
CID 60819329
N-[(1R)-1-(3-bromophenyl)ethyl]cyclooctanamine
CID 28555572
6-N-cyclohexyl-4-N-cyclopropylpyrimidine-4,6-diamine
CID 112854680
4-N-[1-(3-bromophenyl)ethyl]-6-N-methylpyrimidine-4,6-diamine
CID 80808089
N-[1-(4-chlorophenyl)propan-2-yl]cycloheptanamine
CID 43677619
[1-(3-bromophenyl)-2-(4-chlorophenyl)ethyl]hydrazine
CID 105198151
4-N-cyclohexyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112856250

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-cyclohexylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-cyclohexylpyrimidine-4,6-diamine (CID 45272804) is 4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-cyclohexylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-cyclohexylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-cyclohexylpyrimidine-4,6-diamine is C[C@H](Nc1cc(NC2CCCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1.
What is the InChIKey of 4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-cyclohexylpyrimidine-4,6-diamine?
The InChIKey is KTTNGTCCTJDBIM-MHECFPHRSA-N. The full InChI is InChI=1S/C26H30BrClN4/c1-18(31-25-16-26(30-17-29-25)32-23-8-3-2-4-9-23)24(20-6-5-7-21(27)15-20)14-19-10-12-22(28)13-11-19/h5-7,10-13,15-18,23-24H,2-4,8-9,14H2,1H3,(H2,29,30,31,32)/t18-,24+/m0/s1.
What are the key properties of 4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-cyclohexylpyrimidine-4,6-diamine?
4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-cyclohexylpyrimidine-4,6-diamine has a molecular weight of 513.91 g/mol, XLogP of 7.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-cyclohexylpyrimidine-4,6-diamine is sourced from PubChem (CID 45272804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).