4-ethynyl-5-phenyl-3-[2-(1-phenylethylamino)pyrimidin-4-yl]-1,3-oxazolidin-2-one

C23H20N4O2 — CID 123322731

IUPAC4-ethynyl-5-phenyl-3-[2-(1-phenylethylamino)pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC#CC1C(c2ccccc2)OC(=O)N1c1ccnc(NC(C)c2ccccc2)n1
InChIInChI=1S/C23H20N4O2/c1-3-19-21(18-12-8-5-9-13-18)29-23(28)27(19)20-14-15-24-22(26-20)25-16(2)17-10-6-4-7-11-17/h1,4-16,19,21H,2H3,(H,24,25,26)
InChIKeyXNTCVQDNAMLFOA-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.35
Rot. Bonds5

About 4-ethynyl-5-phenyl-3-[2-(1-phenylethylamino)pyrimidin-4-yl]-1,3-oxazolidin-2-one

4-ethynyl-5-phenyl-3-[2-(1-phenylethylamino)pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 123322731) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-ethynyl-5-phenyl-3-[2-(1-phenylethylamino)pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-5-phenyl-3-[2-(1-phenylethylamino)pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID123322731
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name4-ethynyl-5-phenyl-3-[2-(1-phenylethylamino)pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC#CC1C(c2ccccc2)OC(=O)N1c1ccnc(NC(C)c2ccccc2)n1
InChIInChI=1S/C23H20N4O2/c1-3-19-21(18-12-8-5-9-13-18)29-23(28)27(19)20-14-15-24-22(26-20)25-16(2)17-10-6-4-7-11-17/h1,4-16,19,21H,2H3,(H,24,25,26)
InChIKeyXNTCVQDNAMLFOA-UHFFFAOYSA-N
XLogP4.35
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-5-methyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 89489715
5-ethyl-4-phenyl-3-[2-(1-phenylethylamino)pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 123721437
(4S)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4-pyridin-4-yl-1,3-oxazolidin-2-one
CID 89489740
(4S)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 89490003
3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 130284682
(4S)-3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 89489727
3-[2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 130285227
(4S)-3-[2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 89490002
4-(azepan-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine
CID 112890728
N-(1-phenylethyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884450
4-(2-methyl-2,3-dihydroindol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine
CID 112890774
3-[2-[[(1S)-1-(4-benzoylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479420

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-5-phenyl-3-[2-(1-phenylethylamino)pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-ethynyl-5-phenyl-3-[2-(1-phenylethylamino)pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 123322731) is 4-ethynyl-5-phenyl-3-[2-(1-phenylethylamino)pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-ethynyl-5-phenyl-3-[2-(1-phenylethylamino)pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-ethynyl-5-phenyl-3-[2-(1-phenylethylamino)pyrimidin-4-yl]-1,3-oxazolidin-2-one is C#CC1C(c2ccccc2)OC(=O)N1c1ccnc(NC(C)c2ccccc2)n1.
What is the InChIKey of 4-ethynyl-5-phenyl-3-[2-(1-phenylethylamino)pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is XNTCVQDNAMLFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-3-19-21(18-12-8-5-9-13-18)29-23(28)27(19)20-14-15-24-22(26-20)25-16(2)17-10-6-4-7-11-17/h1,4-16,19,21H,2H3,(H,24,25,26).
What are the key properties of 4-ethynyl-5-phenyl-3-[2-(1-phenylethylamino)pyrimidin-4-yl]-1,3-oxazolidin-2-one?
4-ethynyl-5-phenyl-3-[2-(1-phenylethylamino)pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 384.44 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-5-phenyl-3-[2-(1-phenylethylamino)pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 123322731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).