(4S)-3-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C18H21ClN4O2 — CID 89490064

IUPAC(4S)-3-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cccc(Cl)c2)n1
InChIInChI=1S/C18H21ClN4O2/c1-11(2)15-10-25-18(24)23(15)16-7-8-20-17(22-16)21-12(3)13-5-4-6-14(19)9-13/h4-9,11-12,15H,10H2,1-3H3,(H,20,21,22)/t12-,15+/m0/s1
InChIKeyALEFKGPDWCALSQ-SWLSCSKDSA-N
MW360.85 g/mol
LogP4.28
Rot. Bonds5

About (4S)-3-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89490064) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89490064
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name(4S)-3-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cccc(Cl)c2)n1
InChIInChI=1S/C18H21ClN4O2/c1-11(2)15-10-25-18(24)23(15)16-7-8-20-17(22-16)21-12(3)13-5-4-6-14(19)9-13/h4-9,11-12,15H,10H2,1-3H3,(H,20,21,22)/t12-,15+/m0/s1
InChIKeyALEFKGPDWCALSQ-SWLSCSKDSA-N
XLogP4.28
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-3-(2-(((S)-1-(5-(4-Fluoro-3-methylphenyl)pyrimidin-2-YL)ethyl)amino)pyrimidin-4-YL)-4-isopropyloxazolidin-2-one
CID 71542286
(4s)-3-(2-{[(1s)-1-Phenylethyl]amino}pyrimidin-4-Yl)-4-(Propan-2-Yl)-1,3-Oxazolidin-2-One
CID 89490055
4-(cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxo-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide
CID 71552942
3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
CID 44413058
Mutant IDH1-IN-2
CID 71515481
(4S)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71541908
Mutant IDH1 inhibitor
CID 71542482
(4S)-3-[2-[[(1S)-1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479018
(4S)-3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489723
(4S)-4-propan-2-yl-3-[2-[[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 89489859
(4S)-3-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489879
(4S)-3-[2-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490086

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89490064) is (4S)-3-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cccc(Cl)c2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is ALEFKGPDWCALSQ-SWLSCSKDSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-11(2)15-10-25-18(24)23(15)16-7-8-20-17(22-16)21-12(3)13-5-4-6-14(19)9-13/h4-9,11-12,15H,10H2,1-3H3,(H,20,21,22)/t12-,15+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 360.85 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89490064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).