tert-butyl N-[3-(4-pyrimidin-5-yl-3-pyridinyl)prop-2-ynyl]carbamate

C17H18N4O2 — CID 151276183

IUPACtert-butyl N-[3-(4-pyrimidin-5-yl-3-pyridinyl)prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1cnccc1-c1cncnc1
InChIInChI=1S/C17H18N4O2/c1-17(2,3)23-16(22)21-7-4-5-13-9-18-8-6-15(13)14-10-19-12-20-11-14/h6,8-12H,7H2,1-3H3,(H,21,22)
InChIKeyNXJWBCGOTJAXIL-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.41
Rot. Bonds2

About tert-butyl N-[3-(4-pyrimidin-5-yl-3-pyridinyl)prop-2-ynyl]carbamate

tert-butyl N-[3-(4-pyrimidin-5-yl-3-pyridinyl)prop-2-ynyl]carbamate (PubChem CID 151276183) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is tert-butyl N-[3-(4-pyrimidin-5-yl-3-pyridinyl)prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-pyrimidin-5-yl-3-pyridinyl)prop-2-ynyl]carbamate
PubChem CID151276183
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Nametert-butyl N-[3-(4-pyrimidin-5-yl-3-pyridinyl)prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1cnccc1-c1cncnc1
InChIInChI=1S/C17H18N4O2/c1-17(2,3)23-16(22)21-7-4-5-13-9-18-8-6-15(13)14-10-19-12-20-11-14/h6,8-12H,7H2,1-3H3,(H,21,22)
InChIKeyNXJWBCGOTJAXIL-UHFFFAOYSA-N
XLogP2.41
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.41
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

tert-butyl N-[3-[4-(furan-3-yl)-3-pyridinyl]prop-2-ynyl]carbamate
CID 150794134
tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate
CID 146273577
tert-butyl N-(3-pyrazin-2-ylprop-2-ynyl)carbamate
CID 130869027
tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate
CID 151326575
tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate
CID 15431121
3-(4-methyl-3-pyridinyl)prop-2-ynylcarbamic acid
CID 166722069
tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009
4-bromoisoquinoline;tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate;tert-butyl N-prop-2-ynylcarbamate
CID 162040709
tert-butyl N-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]carbamate
CID 165468430
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate
CID 162386642
tert-butyl N-(2-oxo-2-pyrimidin-5-ylethyl)carbamate
CID 138987299
tert-butyl N-[4-(3-pyrrolidin-1-ylprop-1-ynyl)-3-pyridinyl]carbamate
CID 86603563

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-pyrimidin-5-yl-3-pyridinyl)prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-pyrimidin-5-yl-3-pyridinyl)prop-2-ynyl]carbamate (CID 151276183) is tert-butyl N-[3-(4-pyrimidin-5-yl-3-pyridinyl)prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-pyrimidin-5-yl-3-pyridinyl)prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-pyrimidin-5-yl-3-pyridinyl)prop-2-ynyl]carbamate is CC(C)(C)OC(=O)NCC#Cc1cnccc1-c1cncnc1.
What is the InChIKey of tert-butyl N-[3-(4-pyrimidin-5-yl-3-pyridinyl)prop-2-ynyl]carbamate?
The InChIKey is NXJWBCGOTJAXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-17(2,3)23-16(22)21-7-4-5-13-9-18-8-6-15(13)14-10-19-12-20-11-14/h6,8-12H,7H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[3-(4-pyrimidin-5-yl-3-pyridinyl)prop-2-ynyl]carbamate?
tert-butyl N-[3-(4-pyrimidin-5-yl-3-pyridinyl)prop-2-ynyl]carbamate has a molecular weight of 310.36 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-pyrimidin-5-yl-3-pyridinyl)prop-2-ynyl]carbamate is sourced from PubChem (CID 151276183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).