5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine

C24H27ClN6O — CID 164533760

IUPAC5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(N4OCC[C@H]4c4ccccc4)n3)cc2)CC1
InChIInChI=1S/C24H27ClN6O/c1-29-12-14-30(15-13-29)20-9-7-19(8-10-20)27-24-26-17-21(25)23(28-24)31-22(11-16-32-31)18-5-3-2-4-6-18/h2-10,17,22H,11-16H2,1H3,(H,26,27,28)/t22-/m0/s1
InChIKeyAQCHUYRTWKUZNQ-QFIPXVFZSA-N
MW450.97 g/mol
LogP4.51
Rot. Bonds5

About 5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine

5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine (PubChem CID 164533760) has the molecular formula C24H27ClN6O and a molecular weight of 450.97 g/mol. Its IUPAC name is 5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine
PubChem CID164533760
Molecular FormulaC24H27ClN6O
Molecular Weight450.97 g/mol
Exact Mass450.19
IUPAC Name5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(N4OCC[C@H]4c4ccccc4)n3)cc2)CC1
InChIInChI=1S/C24H27ClN6O/c1-29-12-14-30(15-13-29)20-9-7-19(8-10-20)27-24-26-17-21(25)23(28-24)31-22(11-16-32-31)18-5-3-2-4-6-18/h2-10,17,22H,11-16H2,1H3,(H,26,27,28)/t22-/m0/s1
InChIKeyAQCHUYRTWKUZNQ-QFIPXVFZSA-N
XLogP4.51
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine
CID 164533944
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylpyrazol-4-yl)-4-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-2-amine
CID 175754235
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-pyridin-3-ylpyrimidin-2-amine
CID 164533844
5-methyl-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine
CID 164533807
N-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 175753999
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 155756395
2-[4-[[5-chloro-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide
CID 164533797
2-methyl-N-[4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 175753997
4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 164533710
N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 164533859
2-[4-[1-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethanol
CID 155756411
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 175754151

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine (CID 164533760) is 5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3ncc(Cl)c(N4OCC[C@H]4c4ccccc4)n3)cc2)CC1.
What is the InChIKey of 5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine?
The InChIKey is AQCHUYRTWKUZNQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27ClN6O/c1-29-12-14-30(15-13-29)20-9-7-19(8-10-20)27-24-26-17-21(25)23(28-24)31-22(11-16-32-31)18-5-3-2-4-6-18/h2-10,17,22H,11-16H2,1H3,(H,26,27,28)/t22-/m0/s1.
What are the key properties of 5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine?
5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine has a molecular weight of 450.97 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 164533760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).