(2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-(4-chlorophenyl)carbamate

C16H14ClN3O2 — CID 2726947

IUPAC(2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-(4-chlorophenyl)carbamate
SMILESCC(C)(C#Cc1cncnc1)OC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O2/c1-16(2,8-7-12-9-18-11-19-10-12)22-15(21)20-14-5-3-13(17)4-6-14/h3-6,9-11H,1-2H3,(H,20,21)
InChIKeyLGVNLUHHBMFMMC-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.51
Rot. Bonds2

About (2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-(4-chlorophenyl)carbamate

(2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-(4-chlorophenyl)carbamate (PubChem CID 2726947) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is (2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name(2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-(4-chlorophenyl)carbamate
PubChem CID2726947
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name(2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-(4-chlorophenyl)carbamate
SMILESCC(C)(C#Cc1cncnc1)OC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O2/c1-16(2,8-7-12-9-18-11-19-10-12)22-15(21)20-14-5-3-13(17)4-6-14/h3-6,9-11H,1-2H3,(H,20,21)
InChIKeyLGVNLUHHBMFMMC-UHFFFAOYSA-N
XLogP3.51
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-(4-chlorophenyl)carbamate?
The IUPAC name of (2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-(4-chlorophenyl)carbamate (CID 2726947) is (2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-(4-chlorophenyl)carbamate.
What is the SMILES notation for (2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-(4-chlorophenyl)carbamate?
The canonical SMILES for (2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-(4-chlorophenyl)carbamate is CC(C)(C#Cc1cncnc1)OC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-(4-chlorophenyl)carbamate?
The InChIKey is LGVNLUHHBMFMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-16(2,8-7-12-9-18-11-19-10-12)22-15(21)20-14-5-3-13(17)4-6-14/h3-6,9-11H,1-2H3,(H,20,21).
What are the key properties of (2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-(4-chlorophenyl)carbamate?
(2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-(4-chlorophenyl)carbamate has a molecular weight of 315.76 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 2726947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).