(4S)-3-[5-fluoro-2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C22H29FN4O3 — CID 71542092

IUPAC(4S)-3-[5-fluoro-2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)COc1ccc([C@H](C)Nc2ncc(F)c(N3C(=O)OC[C@@H]3C(C)C)n2)cc1
InChIInChI=1S/C22H29FN4O3/c1-13(2)11-29-17-8-6-16(7-9-17)15(5)25-21-24-10-18(23)20(26-21)27-19(14(3)4)12-30-22(27)28/h6-10,13-15,19H,11-12H2,1-5H3,(H,24,25,26)/t15-,19+/m0/s1
InChIKeyVNRQSKACLLUOAJ-HNAYVOBHSA-N
MW416.50 g/mol
LogP4.80
Rot. Bonds8

About (4S)-3-[5-fluoro-2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[5-fluoro-2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 71542092) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is (4S)-3-[5-fluoro-2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[5-fluoro-2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID71542092
Molecular FormulaC22H29FN4O3
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC Name(4S)-3-[5-fluoro-2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)COc1ccc([C@H](C)Nc2ncc(F)c(N3C(=O)OC[C@@H]3C(C)C)n2)cc1
InChIInChI=1S/C22H29FN4O3/c1-13(2)11-29-17-8-6-16(7-9-17)15(5)25-21-24-10-18(23)20(26-21)27-19(14(3)4)12-30-22(27)28/h6-10,13-15,19H,11-12H2,1-5H3,(H,24,25,26)/t15-,19+/m0/s1
InChIKeyVNRQSKACLLUOAJ-HNAYVOBHSA-N
XLogP4.80
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-3-[5-fluoro-2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

4-N-[2-(4-fluorophenoxy)ethyl]-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 44393134
2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine
CID 44393169
N*2*-(2-Phenoxy-ethyl)-N*4*-((S)-1-phenyl-ethyl)-pyrimidine-2,4-diamine
CID 44393161
N4-[2-(4-Fluorophenoxy)ethyl]-N6-[(1S)-(1-phenylethyl)]pyrimidine-4,6-diamine
CID 44393171
N-{3-[4-(2-Isopropoxypyrimidin-5-yloxy)phenyl]-1-methylpropyl}acetamide
CID 49858287
(4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542283
(4S)-3-[2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489738
(4S)-3-[2-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489748
(4S)-3-[2-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489869
(4S)-3-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490149
US10155760, Example 13
CID 118429651
1-propan-2-yl-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)methoxy]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540084

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[5-fluoro-2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[5-fluoro-2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 71542092) is (4S)-3-[5-fluoro-2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[5-fluoro-2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[5-fluoro-2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)COc1ccc([C@H](C)Nc2ncc(F)c(N3C(=O)OC[C@@H]3C(C)C)n2)cc1.
What is the InChIKey of (4S)-3-[5-fluoro-2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is VNRQSKACLLUOAJ-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H29FN4O3/c1-13(2)11-29-17-8-6-16(7-9-17)15(5)25-21-24-10-18(23)20(26-21)27-19(14(3)4)12-30-22(27)28/h6-10,13-15,19H,11-12H2,1-5H3,(H,24,25,26)/t15-,19+/m0/s1.
What are the key properties of (4S)-3-[5-fluoro-2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[5-fluoro-2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 416.50 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[5-fluoro-2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71542092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).