4-N-[(2S,3S)-2-(3-bromophenyl)-1-(4-chlorophenyl)pentan-3-yl]-6-N-cyclohexylpyrimidine-4,6-diamine

C27H32BrClN4 — CID 45272836

IUPAC4-N-[(2S,3S)-2-(3-bromophenyl)-1-(4-chlorophenyl)pentan-3-yl]-6-N-cyclohexylpyrimidine-4,6-diamine
SMILESCC[C@H](Nc1cc(NC2CCCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIInChI=1S/C27H32BrClN4/c1-2-25(33-27-17-26(30-18-31-27)32-23-9-4-3-5-10-23)24(20-7-6-8-21(28)16-20)15-19-11-13-22(29)14-12-19/h6-8,11-14,16-18,23-25H,2-5,9-10,15H2,1H3,(H2,30,31,32,33)/t24-,25-/m0/s1
InChIKeyJSTLXIZEPWLMKS-DQEYMECFSA-N
MW527.94 g/mol
LogP7.85
Rot. Bonds9

About 4-N-[(2S,3S)-2-(3-bromophenyl)-1-(4-chlorophenyl)pentan-3-yl]-6-N-cyclohexylpyrimidine-4,6-diamine

4-N-[(2S,3S)-2-(3-bromophenyl)-1-(4-chlorophenyl)pentan-3-yl]-6-N-cyclohexylpyrimidine-4,6-diamine (PubChem CID 45272836) has the molecular formula C27H32BrClN4 and a molecular weight of 527.94 g/mol. Its IUPAC name is 4-N-[(2S,3S)-2-(3-bromophenyl)-1-(4-chlorophenyl)pentan-3-yl]-6-N-cyclohexylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(2S,3S)-2-(3-bromophenyl)-1-(4-chlorophenyl)pentan-3-yl]-6-N-cyclohexylpyrimidine-4,6-diamine
PubChem CID45272836
Molecular FormulaC27H32BrClN4
Molecular Weight527.94 g/mol
Exact Mass526.15
IUPAC Name4-N-[(2S,3S)-2-(3-bromophenyl)-1-(4-chlorophenyl)pentan-3-yl]-6-N-cyclohexylpyrimidine-4,6-diamine
SMILESCC[C@H](Nc1cc(NC2CCCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIInChI=1S/C27H32BrClN4/c1-2-25(33-27-17-26(30-18-31-27)32-23-9-4-3-5-10-23)24(20-7-6-8-21(28)16-20)15-19-11-13-22(29)14-12-19/h6-8,11-14,16-18,23-25H,2-5,9-10,15H2,1H3,(H2,30,31,32,33)/t24-,25-/m0/s1
InChIKeyJSTLXIZEPWLMKS-DQEYMECFSA-N
XLogP7.85
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.94
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(2S,3S)-2-(3-bromophenyl)-1-(4-chlorophenyl)pentan-3-yl]-6-N-cyclohexylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(2S,3S)-2-(3-bromophenyl)-1-(4-chlorophenyl)pentan-3-yl]-6-N-cyclohexylpyrimidine-4,6-diamine (CID 45272836) is 4-N-[(2S,3S)-2-(3-bromophenyl)-1-(4-chlorophenyl)pentan-3-yl]-6-N-cyclohexylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(2S,3S)-2-(3-bromophenyl)-1-(4-chlorophenyl)pentan-3-yl]-6-N-cyclohexylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(2S,3S)-2-(3-bromophenyl)-1-(4-chlorophenyl)pentan-3-yl]-6-N-cyclohexylpyrimidine-4,6-diamine is CC[C@H](Nc1cc(NC2CCCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1.
What is the InChIKey of 4-N-[(2S,3S)-2-(3-bromophenyl)-1-(4-chlorophenyl)pentan-3-yl]-6-N-cyclohexylpyrimidine-4,6-diamine?
The InChIKey is JSTLXIZEPWLMKS-DQEYMECFSA-N. The full InChI is InChI=1S/C27H32BrClN4/c1-2-25(33-27-17-26(30-18-31-27)32-23-9-4-3-5-10-23)24(20-7-6-8-21(28)16-20)15-19-11-13-22(29)14-12-19/h6-8,11-14,16-18,23-25H,2-5,9-10,15H2,1H3,(H2,30,31,32,33)/t24-,25-/m0/s1.
What are the key properties of 4-N-[(2S,3S)-2-(3-bromophenyl)-1-(4-chlorophenyl)pentan-3-yl]-6-N-cyclohexylpyrimidine-4,6-diamine?
4-N-[(2S,3S)-2-(3-bromophenyl)-1-(4-chlorophenyl)pentan-3-yl]-6-N-cyclohexylpyrimidine-4,6-diamine has a molecular weight of 527.94 g/mol, XLogP of 7.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2S,3S)-2-(3-bromophenyl)-1-(4-chlorophenyl)pentan-3-yl]-6-N-cyclohexylpyrimidine-4,6-diamine is sourced from PubChem (CID 45272836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).