tert-butyl N-[(1S)-1-(5-ethynyl-6-oxo-1H-pyrimidin-2-yl)-2-phenylethyl]carbamate

C19H21N3O3 — CID 71580563

IUPACtert-butyl N-[(1S)-1-(5-ethynyl-6-oxo-1H-pyrimidin-2-yl)-2-phenylethyl]carbamate
SMILESC#Cc1cnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[nH]c1=O
InChIInChI=1S/C19H21N3O3/c1-5-14-12-20-16(22-17(14)23)15(11-13-9-7-6-8-10-13)21-18(24)25-19(2,3)4/h1,6-10,12,15H,11H2,2-4H3,(H,21,24)(H,20,22,23)/t15-/m0/s1
InChIKeyZEKOAYASSFSVOG-HNNXBMFYSA-N
MW339.40 g/mol
LogP2.56
Rot. Bonds4

About tert-butyl N-[(1S)-1-(5-ethynyl-6-oxo-1H-pyrimidin-2-yl)-2-phenylethyl]carbamate

tert-butyl N-[(1S)-1-(5-ethynyl-6-oxo-1H-pyrimidin-2-yl)-2-phenylethyl]carbamate (PubChem CID 71580563) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(5-ethynyl-6-oxo-1H-pyrimidin-2-yl)-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(5-ethynyl-6-oxo-1H-pyrimidin-2-yl)-2-phenylethyl]carbamate
PubChem CID71580563
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Nametert-butyl N-[(1S)-1-(5-ethynyl-6-oxo-1H-pyrimidin-2-yl)-2-phenylethyl]carbamate
SMILESC#Cc1cnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[nH]c1=O
InChIInChI=1S/C19H21N3O3/c1-5-14-12-20-16(22-17(14)23)15(11-13-9-7-6-8-10-13)21-18(24)25-19(2,3)4/h1,6-10,12,15H,11H2,2-4H3,(H,21,24)(H,20,22,23)/t15-/m0/s1
InChIKeyZEKOAYASSFSVOG-HNNXBMFYSA-N
XLogP2.56
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate
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tert-butyl N-[(1R)-2-naphthalen-2-yl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
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tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
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tert-butyl N-[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamate
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tert-butyl N-[(2S)-1-oxo-1-[[(1S)-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-phenylethyl]amino]propan-2-yl]carbamate
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tert-butyl N-[2-phenyl-1-(9H-pyrido[3,4-b]indol-1-yl)ethyl]carbamate
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2-[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoic acid
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tert-butyl N-(2-phenyl-1-trimethylsilylethyl)carbamate
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tert-butyl N-[(1S)-1-[5-chloro-3-(chloromethyl)-2-pyridinyl]-2-phenylethyl]carbamate
CID 121290621
tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate
CID 76693820
methyl 5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(5-ethynyl-6-oxo-1H-pyrimidin-2-yl)-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(5-ethynyl-6-oxo-1H-pyrimidin-2-yl)-2-phenylethyl]carbamate (CID 71580563) is tert-butyl N-[(1S)-1-(5-ethynyl-6-oxo-1H-pyrimidin-2-yl)-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(5-ethynyl-6-oxo-1H-pyrimidin-2-yl)-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(5-ethynyl-6-oxo-1H-pyrimidin-2-yl)-2-phenylethyl]carbamate is C#Cc1cnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[nH]c1=O.
What is the InChIKey of tert-butyl N-[(1S)-1-(5-ethynyl-6-oxo-1H-pyrimidin-2-yl)-2-phenylethyl]carbamate?
The InChIKey is ZEKOAYASSFSVOG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-5-14-12-20-16(22-17(14)23)15(11-13-9-7-6-8-10-13)21-18(24)25-19(2,3)4/h1,6-10,12,15H,11H2,2-4H3,(H,21,24)(H,20,22,23)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(5-ethynyl-6-oxo-1H-pyrimidin-2-yl)-2-phenylethyl]carbamate?
tert-butyl N-[(1S)-1-(5-ethynyl-6-oxo-1H-pyrimidin-2-yl)-2-phenylethyl]carbamate has a molecular weight of 339.40 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(5-ethynyl-6-oxo-1H-pyrimidin-2-yl)-2-phenylethyl]carbamate is sourced from PubChem (CID 71580563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).