3-[6-chloro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one

C17H19ClN4O2 — CID 89478993

IUPAC3-[6-chloro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nc(Cl)cc(N2C(=O)OCC2(C)C)n1)c1ccccc1
InChIInChI=1S/C17H19ClN4O2/c1-11(12-7-5-4-6-8-12)19-15-20-13(18)9-14(21-15)22-16(23)24-10-17(22,2)3/h4-9,11H,10H2,1-3H3,(H,19,20,21)/t11-/m0/s1
InChIKeyZKQCGINWBDPEOF-NSHDSACASA-N
MW346.82 g/mol
LogP4.04
Rot. Bonds4

About 3-[6-chloro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one

3-[6-chloro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one (PubChem CID 89478993) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 3-[6-chloro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[6-chloro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
PubChem CID89478993
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name3-[6-chloro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nc(Cl)cc(N2C(=O)OCC2(C)C)n1)c1ccccc1
InChIInChI=1S/C17H19ClN4O2/c1-11(12-7-5-4-6-8-12)19-15-20-13(18)9-14(21-15)22-16(23)24-10-17(22,2)3/h4-9,11H,10H2,1-3H3,(H,19,20,21)/t11-/m0/s1
InChIKeyZKQCGINWBDPEOF-NSHDSACASA-N
XLogP4.04
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[6-chloro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4s)-3-(2-{[(1s)-1-Phenylethyl]amino}pyrimidin-4-Yl)-4-(Propan-2-Yl)-1,3-Oxazolidin-2-One
CID 89490055
(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-(3-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490064
(4S)-3-[2-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490086
3-[6-amino-2-[[(1S)-1-[4-[1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 132212317
3-[6-fluoro-2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 132219367
methyl N-[4-[[6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]amino]cyclohexyl]carbamate
CID 57403884
(4R)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489958
(4S)-3-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490051
(4S)-3-[2-[[(1S)-1-[4-[(4-amino-4-methylpiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71541807
(4S)-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71541808
(4S)-3-[2-[[(1S)-1-(2-fluoro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542005

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[6-chloro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one (CID 89478993) is 3-[6-chloro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[6-chloro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[6-chloro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one is C[C@H](Nc1nc(Cl)cc(N2C(=O)OCC2(C)C)n1)c1ccccc1.
What is the InChIKey of 3-[6-chloro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is ZKQCGINWBDPEOF-NSHDSACASA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-11(12-7-5-4-6-8-12)19-15-20-13(18)9-14(21-15)22-16(23)24-10-17(22,2)3/h4-9,11H,10H2,1-3H3,(H,19,20,21)/t11-/m0/s1.
What are the key properties of 3-[6-chloro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one?
3-[6-chloro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 346.82 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89478993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).